N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide

C32H35F5N6O3 — CID 166500329

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 166500329) has the molecular formula C32H35F5N6O3 and a molecular weight of 646.66 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 166500329
• Molecular Formula: C32H35F5N6O3
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.27
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cccc(N4CCCC4=O)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C32H35F5N6O3/c33-31(34)11-8-20(9-12-31)29(41-30(46)21-3-1-4-23(15-21)42-14-2-5-27(42)45)24-18-43-25(39-24)16-22(17-38-43)28(19-6-7-19)40-26(44)10-13-32(35,36)37/h1,3-4,15-20,28-29H,2,5-14H2,(H,40,44)(H,41,46)/t28-,29+/m1/s1
• InChIKey: SASQETODPAIAMG-WDYNHAJCSA-N
• XLogP: 6.06
• TPSA: 108.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 166500329) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cccc(N4CCCC4=O)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is SASQETODPAIAMG-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H35F5N6O3/c33-31(34)11-8-20(9-12-31)29(41-30(46)21-3-1-4-23(15-21)42-14-2-5-27(42)45)24-18-43-25(39-24)16-22(17-38-43)28(19-6-7-19)40-26(44)10-13-32(35,36)37/h1,3-4,15-20,28-29H,2,5-14H2,(H,40,44)(H,41,46)/t28-,29+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 646.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 166500329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).