N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide

C29H29F8N5O2 — CID 157030444

About N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide

N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide (PubChem CID 157030444) has the molecular formula C29H29F8N5O2 and a molecular weight of 631.57 g/mol. Its IUPAC name is N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
• PubChem CID: 157030444
• Molecular Formula: C29H29F8N5O2
• Molecular Weight: 631.57 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
• SMILES: O=C(CC(C(F)(F)F)C(F)(F)F)N[C@H](c1cnn2cc([C@@H](NC(=O)c3ccccc3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C29H29F8N5O2/c30-27(31)10-8-17(9-11-27)25(41-26(44)18-4-2-1-3-5-18)20-15-42-22(39-20)12-19(14-38-42)24(16-6-7-16)40-23(43)13-21(28(32,33)34)29(35,36)37/h1-5,12,14-17,21,24-25H,6-11,13H2,(H,40,43)(H,41,44)/t24-,25-/m0/s1
• InChIKey: APAVEGDGYKBKLH-DQEYMECFSA-N
• XLogP: 6.72
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide (CID 157030444) is N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide.

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

The canonical SMILES for N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide is O=C(CC(C(F)(F)F)C(F)(F)F)N[C@H](c1cnn2cc([C@@H](NC(=O)c3ccccc3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide?

The InChIKey is APAVEGDGYKBKLH-DQEYMECFSA-N. The full InChI is InChI=1S/C29H29F8N5O2/c30-27(31)10-8-17(9-11-27)25(41-26(44)18-4-2-1-3-5-18)20-15-42-22(39-20)12-19(14-38-42)24(16-6-7-16)40-23(43)13-21(28(32,33)34)29(35,36)37/h1-5,12,14-17,21,24-25H,6-11,13H2,(H,40,43)(H,41,44)/t24-,25-/m0/s1.

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

N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide has a molecular weight of 631.57 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(S)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide is sourced from PubChem (CID 157030444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).