N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H28F4N4O3S — CID 162605995

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(C(F)(F)F)cc1N(C(=O)c1cccc(N3CC(O)C[C@@H]3C)n1)CC2
InChIInChI=1S/C32H28F4N4O3S/c1-17-5-3-6-23(33)28(17)38-30(42)26-14-19-11-12-39(25-15-20(32(34,35)36)9-10-22(25)29(19)44-26)31(43)24-7-4-8-27(37-24)40-16-21(41)13-18(40)2/h3-10,14-15,18,21,41H,11-13,16H2,1-2H3,(H,38,42)/t18-,21?/m0/s1
InChIKeyVYIGVNVDFCTEBS-YMXDCFFPSA-N
MW624.66 g/mol
LogP6.69
Rot. Bonds4

About N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 162605995) has the molecular formula C32H28F4N4O3S and a molecular weight of 624.66 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID162605995
Molecular FormulaC32H28F4N4O3S
Molecular Weight624.66 g/mol
Exact Mass624.18
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(C(F)(F)F)cc1N(C(=O)c1cccc(N3CC(O)C[C@@H]3C)n1)CC2
InChIInChI=1S/C32H28F4N4O3S/c1-17-5-3-6-23(33)28(17)38-30(42)26-14-19-11-12-39(25-15-20(32(34,35)36)9-10-22(25)29(19)44-26)31(43)24-7-4-8-27(37-24)40-16-21(41)13-18(40)2/h3-10,14-15,18,21,41H,11-13,16H2,1-2H3,(H,38,42)/t18-,21?/m0/s1
InChIKeyVYIGVNVDFCTEBS-YMXDCFFPSA-N
XLogP6.69
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 162605995) is N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(C(F)(F)F)cc1N(C(=O)c1cccc(N3CC(O)C[C@@H]3C)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is VYIGVNVDFCTEBS-YMXDCFFPSA-N. The full InChI is InChI=1S/C32H28F4N4O3S/c1-17-5-3-6-23(33)28(17)38-30(42)26-14-19-11-12-39(25-15-20(32(34,35)36)9-10-22(25)29(19)44-26)31(43)24-7-4-8-27(37-24)40-16-21(41)13-18(40)2/h3-10,14-15,18,21,41H,11-13,16H2,1-2H3,(H,38,42)/t18-,21?/m0/s1.
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]pyridine-2-carbonyl]-8-(trifluoromethyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 162605995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).