N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C24H18ClF5N4O4 — CID 137373419

IUPACN-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccnc1C(F)(F)F
InChIInChI=1S/C24H18ClF5N4O4/c25-14-4-5-17-16(10-14)22(38,12-35)23(26,27)7-9-34(17)21(37)13-3-6-18(32-11-13)33-20(36)15-2-1-8-31-19(15)24(28,29)30/h1-6,8,10-11,35,38H,7,9,12H2,(H,32,33,36)/t22-/m0/s1
InChIKeyWKTNDEXKUFVKRL-QFIPXVFZSA-N
MW556.88 g/mol
LogP4.27
Rot. Bonds4

About N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137373419) has the molecular formula C24H18ClF5N4O4 and a molecular weight of 556.88 g/mol. Its IUPAC name is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137373419
Molecular FormulaC24H18ClF5N4O4
Molecular Weight556.88 g/mol
Exact Mass556.09
IUPAC NameN-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccnc1C(F)(F)F
InChIInChI=1S/C24H18ClF5N4O4/c25-14-4-5-17-16(10-14)22(38,12-35)23(26,27)7-9-34(17)21(37)13-3-6-18(32-11-13)33-20(36)15-2-1-8-31-19(15)24(28,29)30/h1-6,8,10-11,35,38H,7,9,12H2,(H,32,33,36)/t22-/m0/s1
InChIKeyWKTNDEXKUFVKRL-QFIPXVFZSA-N
XLogP4.27
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.88
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 137373419) is N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cn1)c1cccnc1C(F)(F)F.
What is the InChIKey of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WKTNDEXKUFVKRL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18ClF5N4O4/c25-14-4-5-17-16(10-14)22(38,12-35)23(26,27)7-9-34(17)21(37)13-3-6-18(32-11-13)33-20(36)15-2-1-8-31-19(15)24(28,29)30/h1-6,8,10-11,35,38H,7,9,12H2,(H,32,33,36)/t22-/m0/s1.
What are the key properties of N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 556.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137373419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).