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

C75H117ClFN7O10 — CID 160616063

IUPAC2-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
SMILESCC(C)C(O)C1CCC1.CC(C)C(O)C1CCC1.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1.CC(C)[C@@H](C1CCC1)N1C(=O)c2ccccc2C1=O.CC(C)[C@H](N)C1CCC1.CC(C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CCC1.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C6H13NO2/c1-10(2)14(11-6-5-7-11)17-15(18)12-8-3-4-9-13(12)16(17)19;1-10(2)14(11-4-3-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-8(2)12(9-4-3-5-9)18-14-11(16)6-10(7-17)13(15)19-14;3*1-6(2)8(9)7-4-3-5-7;1-5(2)6(8)7(3)9-4/h3-4,8-11,14H,5-7H2,1-2H3;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;5H,1-4H3/t14-;;12-;8-;;;/m0.00.../s1
InChIKeyRGCKAEKZBLYTOJ-LYNJSPKBSA-N
MW1331.25 g/mol
LogP16.70
Rot. Bonds20

About 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

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 (PubChem CID 160616063) has the molecular formula C75H117ClFN7O10 and a molecular weight of 1331.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160616063
Molecular FormulaC75H117ClFN7O10
Molecular Weight1331.25 g/mol
Exact Mass1329.85
IUPAC Name2-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
SMILESCC(C)C(O)C1CCC1.CC(C)C(O)C1CCC1.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1.CC(C)[C@@H](C1CCC1)N1C(=O)c2ccccc2C1=O.CC(C)[C@H](N)C1CCC1.CC(C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CCC1.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C6H13NO2/c1-10(2)14(11-6-5-7-11)17-15(18)12-8-3-4-9-13(12)16(17)19;1-10(2)14(11-4-3-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-8(2)12(9-4-3-5-9)18-14-11(16)6-10(7-17)13(15)19-14;3*1-6(2)8(9)7-4-3-5-7;1-5(2)6(8)7(3)9-4/h3-4,8-11,14H,5-7H2,1-2H3;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;5H,1-4H3/t14-;;12-;8-;;;/m0.00.../s1
InChIKeyRGCKAEKZBLYTOJ-LYNJSPKBSA-N
XLogP16.70
TPSA251.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.25
LogP ≤ 516.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(O)C1CCC1.CC(C)C(O)C1CCC1.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1.CC(C)[C@@H](C1CCC1)N1C(=O)c2ccccc2C1=O.CC(C)[C@H](N)C1CCC1.CC(C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CCC1.CON(C)C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is RGCKAEKZBLYTOJ-LYNJSPKBSA-N. The full InChI is InChI=1S/C16H19NO2.C15H19NO4.C14H17ClFN3.C8H17N.2C8H16O.C6H13NO2/c1-10(2)14(11-6-5-7-11)17-15(18)12-8-3-4-9-13(12)16(17)19;1-10(2)14(11-4-3-5-11)20-15(17)12-6-8-13(9-7-12)16(18)19;1-8(2)12(9-4-3-5-9)18-14-11(16)6-10(7-17)13(15)19-14;3*1-6(2)8(9)7-4-3-5-7;1-5(2)6(8)7(3)9-4/h3-4,8-11,14H,5-7H2,1-2H3;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;5H,1-4H3/t14-;;12-;8-;;;/m0.00.../s1.
What are the key properties of 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?
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 has a molecular weight of 1331.25 g/mol, XLogP of 16.70, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).