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

C83H145ClFN7O11 — CID 157439554

IUPAC2-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
SMILESCC(C)CC(=O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CC(C)C[C@@H](N)C(C)C.CC(C)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-10(2)9-14(11(3)4)17-15(18)12-7-5-6-8-13(12)16(17)19;1-10(2)9-14(11(3)4)20-15(17)12-5-7-13(8-6-12)16(18)19;1-8(2)5-12(9(3)4)18-14-11(16)6-10(7-17)13(15)19-14;4*1-6(2)5-8(9)7(3)4;1-5(2)6(8)7(3)9-4/h5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;6,8-9,12H,5H2,1-4H3,(H,18,19);6-8H,5,9H2,1-4H3;2*6-9H,5H2,1-4H3;6-7H,5H2,1-4H3;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1
InChIKeyBRMSZUMOYGGRSU-LCFPEBKJSA-N
MW1471.56 g/mol
LogP20.44
Rot. Bonds29

About 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

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 (PubChem CID 157439554) has the molecular formula C83H145ClFN7O11 and a molecular weight of 1471.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157439554
Molecular FormulaC83H145ClFN7O11
Molecular Weight1471.56 g/mol
Exact Mass1470.07
IUPAC Name2-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
SMILESCC(C)CC(=O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CC(C)C[C@@H](N)C(C)C.CC(C)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-10(2)9-14(11(3)4)17-15(18)12-7-5-6-8-13(12)16(17)19;1-10(2)9-14(11(3)4)20-15(17)12-5-7-13(8-6-12)16(18)19;1-8(2)5-12(9(3)4)18-14-11(16)6-10(7-17)13(15)19-14;4*1-6(2)5-8(9)7(3)4;1-5(2)6(8)7(3)9-4/h5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;6,8-9,12H,5H2,1-4H3,(H,18,19);6-8H,5,9H2,1-4H3;2*6-9H,5H2,1-4H3;6-7H,5H2,1-4H3;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1
InChIKeyBRMSZUMOYGGRSU-LCFPEBKJSA-N
XLogP20.44
TPSA268.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.56
LogP ≤ 520.44
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-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(O)C(C)C.CC(C)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CC(C)C[C@@H](N)C(C)C.CC(C)C[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is BRMSZUMOYGGRSU-LCFPEBKJSA-N. The full InChI is InChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-10(2)9-14(11(3)4)17-15(18)12-7-5-6-8-13(12)16(17)19;1-10(2)9-14(11(3)4)20-15(17)12-5-7-13(8-6-12)16(18)19;1-8(2)5-12(9(3)4)18-14-11(16)6-10(7-17)13(15)19-14;4*1-6(2)5-8(9)7(3)4;1-5(2)6(8)7(3)9-4/h5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;6,8-9,12H,5H2,1-4H3,(H,18,19);6-8H,5,9H2,1-4H3;2*6-9H,5H2,1-4H3;6-7H,5H2,1-4H3;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1.
What are the key properties of 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?
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 has a molecular weight of 1471.56 g/mol, XLogP of 20.44, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157439554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).