N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide

About N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide

N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide (PubChem CID 175423564) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide
PubChem CID	175423564
Molecular Formula	C26H21F3N4O4
Molecular Weight	510.47 g/mol
Exact Mass	510.15
IUPAC Name	N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide
SMILES	CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3)ccn2)CCc2ccc(C#CC(O)(F)C(F)F)nc21
InChI	InChI=1S/C26H21F3N4O4/c1-33-22-16(7-9-17(31-22)11-13-26(29,36)25(27)28)8-10-20(24(33)35)32-23(34)21-15-19(12-14-30-21)37-18-5-3-2-4-6-18/h2-7,9,12,14-15,20,25,36H,8,10H2,1H3,(H,32,34)/t20-,26?/m0/s1
InChIKey	KVOUHUANCIEPKC-DQUNLGLBSA-N
XLogP	3.25
TPSA	104.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The IUPAC name of N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide (CID 175423564) is N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The canonical SMILES for N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3)ccn2)CCc2ccc(C#CC(O)(F)C(F)F)nc21.

What is the InChIKey of N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The InChIKey is KVOUHUANCIEPKC-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-33-22-16(7-9-17(31-22)11-13-26(29,36)25(27)28)8-10-20(24(33)35)32-23(34)21-15-19(12-14-30-21)37-18-5-3-2-4-6-18/h2-7,9,12,14-15,20,25,36H,8,10H2,1H3,(H,32,34)/t20-,26?/m0/s1.

What are the key properties of N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide has a molecular weight of 510.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-9-methyl-8-oxo-2-(3,4,4-trifluoro-3-hydroxybut-1-ynyl)-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 175423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).