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

C30H33F5N6O2 — CID 167245124

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

2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide (PubChem CID 167245124) has the molecular formula C30H33F5N6O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide
• PubChem CID: 167245124
• Molecular Formula: C30H33F5N6O2
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cccnc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C30H33F5N6O2/c31-29(32)10-7-19(8-11-29)27(40-28(43)21-2-1-13-36-26(21)18-5-6-18)22-16-41-23(38-22)14-20(15-37-41)25(17-3-4-17)39-24(42)9-12-30(33,34)35/h1-2,13-19,25,27H,3-12H2,(H,39,42)(H,40,43)/t25?,27-/m0/s1
• InChIKey: AQUKVMWXPATUIA-GPNIZQGCSA-N
• XLogP: 6.21
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide (CID 167245124) is 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cccnc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

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

The InChIKey is AQUKVMWXPATUIA-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H33F5N6O2/c31-29(32)10-7-19(8-11-29)27(40-28(43)21-2-1-13-36-26(21)18-5-6-18)22-16-41-23(38-22)14-20(15-37-41)25(17-3-4-17)39-24(42)9-12-30(33,34)35/h1-2,13-19,25,27H,3-12H2,(H,39,42)(H,40,43)/t25?,27-/m0/s1.

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

2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide has a molecular weight of 604.62 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 167245124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).