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

C30H31F8N5O2 — CID 167245670

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

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide (PubChem CID 167245670) has the molecular formula C30H31F8N5O2 and a molecular weight of 645.60 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 167245670
• Molecular Formula: C30H31F8N5O2
• Molecular Weight: 645.60 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3ccccc3CC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C30H31F8N5O2/c31-28(32)10-7-18(8-11-28)26(42-27(45)21-4-2-1-3-19(21)14-30(36,37)38)22-16-43-23(40-22)13-20(15-39-43)25(17-5-6-17)41-24(44)9-12-29(33,34)35/h1-4,13,15-18,25-26H,5-12,14H2,(H,41,44)(H,42,45)/t25?,26-/m0/s1
• InChIKey: LLSAENUUXNOCMD-AMVUTOCUSA-N
• XLogP: 7.04
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide (CID 167245670) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3ccccc3CC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.

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

The InChIKey is LLSAENUUXNOCMD-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H31F8N5O2/c31-28(32)10-7-18(8-11-28)26(42-27(45)21-4-2-1-3-19(21)14-30(36,37)38)22-16-43-23(40-22)13-20(15-39-43)25(17-5-6-17)41-24(44)9-12-29(33,34)35/h1-4,13,15-18,25-26H,5-12,14H2,(H,41,44)(H,42,45)/t25?,26-/m0/s1.

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

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 645.60 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 167245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).