(3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C30H27ClF4N4O3 — CID 164910517

About (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910517) has the molecular formula C30H27ClF4N4O3 and a molecular weight of 603.02 g/mol. Its IUPAC name is (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 164910517
• Molecular Formula: C30H27ClF4N4O3
• Molecular Weight: 603.02 g/mol
• Exact Mass: 602.17
• IUPAC Name: (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: CC1=Nc2c(Cl)cc(C(=O)NC[C@H](c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc2CCC1
• InChI: InChI=1S/C30H27ClF4N4O3/c1-15-4-3-5-17-10-18(11-22(31)24(17)38-15)27(40)37-13-21(30(33,34)35)23-12-20-26(42-14-29(20,2)28(36)41)25(39-23)16-6-8-19(32)9-7-16/h6-12,21H,3-5,13-14H2,1-2H3,(H2,36,41)(H,37,40)/t21-,29+/m1/s1
• InChIKey: BLISOHKMPFFFSP-PBBNMVCDSA-N
• XLogP: 6.18
• TPSA: 106.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910517) is (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is CC1=Nc2c(Cl)cc(C(=O)NC[C@H](c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc2CCC1.

What is the InChIKey of (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is BLISOHKMPFFFSP-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H27ClF4N4O3/c1-15-4-3-5-17-10-18(11-22(31)24(17)38-15)27(40)37-13-21(30(33,34)35)23-12-20-26(42-14-29(20,2)28(36)41)25(39-23)16-6-8-19(32)9-7-16/h6-12,21H,3-5,13-14H2,1-2H3,(H2,36,41)(H,37,40)/t21-,29+/m1/s1.

What are the key properties of (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 603.02 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2R)-3-[(9-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-7-carbonyl)amino]-1,1,1-trifluoropropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).