2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide

C84H133ClFN7O11 — CID 160810153

IUPAC2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide
SMILESCC[C@H](C)C(=O)C1CC1.CC[C@H](C)C(=O)N(C)OC.CC[C@H](C)C(C1CC1)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CC1.CC[C@H](C)[C@H](N)C1CC1.CC[C@H](C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1
InChIInChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C8H14O.C7H15NO2/c1-3-10(2)14(11-8-9-11)17-15(18)12-6-4-5-7-13(12)16(17)19;1-3-10(2)14(11-4-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-3-8(2)12(9-4-5-9)18-14-11(16)6-10(7-17)13(15)19-14;4*1-3-6(2)8(9)7-4-5-7;1-5-6(2)7(9)8(3)10-4/h4-7,10-11,14H,3,8-9H2,1-2H3;6-11,14H,3-5H2,1-2H3;6,8-9,12H,3-5H2,1-2H3,(H,18,19);6-8H,3-5,9H2,1-2H3;2*6-9H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;6H,5H2,1-4H3/t2*10-,14?;8-,12-;6-,8-;2*6-,8?;2*6-/m00000000/s1
InChIKeySEFCXYSWZZUWOZ-CHWLRBHMSA-N
MW1471.48 g/mol
LogP19.11
Rot. Bonds30

About 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide

2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide (PubChem CID 160810153) has the molecular formula C84H133ClFN7O11 and a molecular weight of 1471.48 g/mol. Its IUPAC name is 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide.

Molecular Properties

Compound Name2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide
PubChem CID160810153
Molecular FormulaC84H133ClFN7O11
Molecular Weight1471.48 g/mol
Exact Mass1469.97
IUPAC Name2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide
SMILESCC[C@H](C)C(=O)C1CC1.CC[C@H](C)C(=O)N(C)OC.CC[C@H](C)C(C1CC1)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CC1.CC[C@H](C)[C@H](N)C1CC1.CC[C@H](C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1
InChIInChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C8H14O.C7H15NO2/c1-3-10(2)14(11-8-9-11)17-15(18)12-6-4-5-7-13(12)16(17)19;1-3-10(2)14(11-4-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-3-8(2)12(9-4-5-9)18-14-11(16)6-10(7-17)13(15)19-14;4*1-3-6(2)8(9)7-4-5-7;1-5-6(2)7(9)8(3)10-4/h4-7,10-11,14H,3,8-9H2,1-2H3;6-11,14H,3-5H2,1-2H3;6,8-9,12H,3-5H2,1-2H3,(H,18,19);6-8H,3-5,9H2,1-2H3;2*6-9H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;6H,5H2,1-4H3/t2*10-,14?;8-,12-;6-,8-;2*6-,8?;2*6-/m00000000/s1
InChIKeySEFCXYSWZZUWOZ-CHWLRBHMSA-N
XLogP19.11
TPSA268.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.48
LogP ≤ 519.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[[(3R)-2,5-dimethylhexan-3-yl]amino]-5-fluoropyridine-3-carbonitrile;(3R)-2,5-dimethylhexan-3-amine;bis(2,5-dimethylhexan-3-ol);2,5-dimethylhexan-3-one;2-[(3R)-2,5-dimethylhexan-3-yl]isoindole-1,3-dione;2,5-dimethylhexan-3-yl 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 157439554
(3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-amine;bis(6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-ol);2-[(3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-yl]isoindole-1,3-dione;[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-yl] 4-nitrobenzoate;2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;5-methylhexane-1,4-diol;2-methylhex-5-en-3-one
CID 158606565
2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate
CID 159907491
2-chloro-5-fluoro-6-[[(3R)-2-methylhexan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylhexan-3-amine;bis(2-methylhexan-3-ol);2-methylhexan-3-one;2-[(3R)-2-methylhexan-3-yl]isoindole-1,3-dione;2-methylhexan-3-yl 4-nitrobenzoate
CID 160346353
2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate
CID 160549762
2-chloro-6-[[(1S)-1-cyclobutyl-2-methylpropyl]amino]-5-fluoropyridine-3-carbonitrile;(1S)-1-cyclobutyl-2-methylpropan-1-amine;bis(1-cyclobutyl-2-methylpropan-1-ol);2-[(1S)-1-cyclobutyl-2-methylpropyl]isoindole-1,3-dione;(1-cyclobutyl-2-methylpropyl) 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 160616063
2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate
CID 160684010
2-chloro-6-(2,4-dimethylpentan-3-ylamino)-5-fluoropyridine-3-carbonitrile;2,4-dimethylpentan-3-amine;bis(2,4-dimethylpentan-3-ol);2,4-dimethylpentan-3-one;2-(2,4-dimethylpentan-3-yl)isoindole-1,3-dione;2,4-dimethylpentan-3-yl 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 160957658
2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylpentan-3-amine;bis(2-methylpentan-3-ol);2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate
CID 161399342
2-chloro-6-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;(2R)-1-cyclopropyl-3-methylbutan-2-amine;bis(1-cyclopropyl-3-methylbutan-2-ol);2-[(2R)-1-cyclopropyl-3-methylbutan-2-yl]isoindole-1,3-dione;(1-cyclopropyl-3-methylbutan-2-yl) 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 161433942
2-chloro-5-fluoro-6-[[(3R,4S)-4-methylhexan-3-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3R,4S)-4-methylhexan-3-amine;bis((4S)-4-methylhexan-3-ol);(4S)-4-methylhexan-3-one;2-[(3R,4S)-4-methylhexan-3-yl]isoindole-1,3-dione;[(4S)-4-methylhexan-3-yl] 4-nitrobenzoate
CID 161557421
2-chloro-6-[[(1S)-1-cyclopropyl-2-methylpropyl]amino]-5-fluoropyridine-3-carbonitrile;(1S)-1-cyclopropyl-2-methylpropan-1-amine;bis(1-cyclopropyl-2-methylpropan-1-ol);2-[(1S)-1-cyclopropyl-2-methylpropyl]isoindole-1,3-dione;(1-cyclopropyl-2-methylpropyl) 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 161968436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide?
The IUPAC name of 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide (CID 160810153) is 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide.
What is the SMILES notation for 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide?
The canonical SMILES for 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide is CC[C@H](C)C(=O)C1CC1.CC[C@H](C)C(=O)N(C)OC.CC[C@H](C)C(C1CC1)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(O)C1CC1.CC[C@H](C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CC1.CC[C@H](C)[C@H](N)C1CC1.CC[C@H](C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1.
What is the InChIKey of 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide?
The InChIKey is SEFCXYSWZZUWOZ-CHWLRBHMSA-N. The full InChI is InChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C8H14O.C7H15NO2/c1-3-10(2)14(11-8-9-11)17-15(18)12-6-4-5-7-13(12)16(17)19;1-3-10(2)14(11-4-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-3-8(2)12(9-4-5-9)18-14-11(16)6-10(7-17)13(15)19-14;4*1-3-6(2)8(9)7-4-5-7;1-5-6(2)7(9)8(3)10-4/h4-7,10-11,14H,3,8-9H2,1-2H3;6-11,14H,3-5H2,1-2H3;6,8-9,12H,3-5H2,1-2H3,(H,18,19);6-8H,3-5,9H2,1-2H3;2*6-9H,3-5H2,1-2H3;6-7H,3-5H2,1-2H3;6H,5H2,1-4H3/t2*10-,14?;8-,12-;6-,8-;2*6-,8?;2*6-/m00000000/s1.
What are the key properties of 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide?
2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide has a molecular weight of 1471.48 g/mol, XLogP of 19.11, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide is sourced from PubChem (CID 160810153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).