(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C40H38ClF3N4O4 — CID 169234282

About (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169234282) has the molecular formula C40H38ClF3N4O4 and a molecular weight of 731.22 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169234282
• Molecular Formula: C40H38ClF3N4O4
• Molecular Weight: 731.22 g/mol
• Exact Mass: 730.25
• IUPAC Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: C=C/C(F)=C\C=C/C(=C)[C@H](CNC(=O)C1=CCC2CC=C(C3CC3)N=C2C(OC)=C1)c1cc2c(c(-c3cc(Cl)c(F)cc3F)n1)OC[C@]2(C)C(N)=O
• InChI: InChI=1S/C40H38ClF3N4O4/c1-5-25(42)8-6-7-21(2)27(19-46-38(49)24-12-11-23-13-14-32(22-9-10-22)47-35(23)34(15-24)51-4)33-17-28-37(52-20-40(28,3)39(45)50)36(48-33)26-16-29(41)31(44)18-30(26)43/h5-8,12,14-18,22-23,27H,1-2,9-11,13,19-20H2,3-4H3,(H2,45,50)(H,46,49)/b7-6-,25-8+/t23?,27-,40-/m0/s1
• InChIKey: HSJJFQRGVLVNSI-GWSHZNGRSA-N
• XLogP: 7.78
• TPSA: 115.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.22
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169234282) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C=C/C(F)=C\C=C/C(=C)[C@H](CNC(=O)C1=CCC2CC=C(C3CC3)N=C2C(OC)=C1)c1cc2c(c(-c3cc(Cl)c(F)cc3F)n1)OC[C@]2(C)C(N)=O.

What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is HSJJFQRGVLVNSI-GWSHZNGRSA-N. The full InChI is InChI=1S/C40H38ClF3N4O4/c1-5-25(42)8-6-7-21(2)27(19-46-38(49)24-12-11-23-13-14-32(22-9-10-22)47-35(23)34(15-24)51-4)33-17-28-37(52-20-40(28,3)39(45)50)36(48-33)26-16-29(41)31(44)18-30(26)43/h5-8,12,14-18,22-23,27H,1-2,9-11,13,19-20H2,3-4H3,(H2,45,50)(H,46,49)/b7-6-,25-8+/t23?,27-,40-/m0/s1.

What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 731.22 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2R,4Z,6E)-1-[(2-cyclopropyl-9-methoxy-4a,5-dihydro-4H-cyclohepta[b]pyridine-7-carbonyl)amino]-7-fluoro-3-methylidenenona-4,6,8-trien-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169234282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).