N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

C28H31F7N8O2 — CID 157031487

About N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (PubChem CID 157031487) has the molecular formula C28H31F7N8O2 and a molecular weight of 644.60 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• PubChem CID: 157031487
• Molecular Formula: C28H31F7N8O2
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• SMILES: O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C28H31F7N8O2/c29-26(30)5-3-17(4-6-26)24(40-25(45)19-12-37-43(41-19)14-28(33,34)35)20-13-42-21(38-20)8-18(11-36-42)23(16-1-2-16)39-22(44)7-15-9-27(31,32)10-15/h8,11-13,15-17,23-24H,1-7,9-10,14H2,(H,39,44)(H,40,45)/t23-,24+/m1/s1
• InChIKey: SEGDMGXIUFECBH-RPWUZVMVSA-N
• XLogP: 5.18
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (CID 157031487) is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The InChIKey is SEGDMGXIUFECBH-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H31F7N8O2/c29-26(30)5-3-17(4-6-26)24(40-25(45)19-12-37-43(41-19)14-28(33,34)35)20-13-42-21(38-20)8-18(11-36-42)23(16-1-2-16)39-22(44)7-15-9-27(31,32)10-15/h8,11-13,15-17,23-24H,1-7,9-10,14H2,(H,39,44)(H,40,45)/t23-,24+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide has a molecular weight of 644.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 157031487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).