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

C27H29F5N6O2 — CID 167245317

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

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 167245317) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 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]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 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: 167245317
• Molecular Formula: C27H29F5N6O2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.23
• IUPAC Name: 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)c3cccnc3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H29F5N6O2/c28-26(29)8-5-17(6-9-26)24(37-25(40)18-2-1-11-33-13-18)20-15-38-21(35-20)12-19(14-34-38)23(16-3-4-16)36-22(39)7-10-27(30,31)32/h1-2,11-17,23-24H,3-10H2,(H,36,39)(H,37,40)/t23?,24-/m0/s1
• InChIKey: JUXZPSFYQOWVFA-CGAIIQECSA-N
• XLogP: 5.33
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]pyridine-3-carboxamide?

The IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide (CID 167245317) is 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 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 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)c3cccnc3)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]pyridine-3-carboxamide?

The InChIKey is JUXZPSFYQOWVFA-CGAIIQECSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c28-26(29)8-5-17(6-9-26)24(37-25(40)18-2-1-11-33-13-18)20-15-38-21(35-20)12-19(14-34-38)23(16-3-4-16)36-22(39)7-10-27(30,31)32/h1-2,11-17,23-24H,3-10H2,(H,36,39)(H,37,40)/t23?,24-/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]pyridine-3-carboxamide?

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 564.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyridine-3-carboxamide is sourced from PubChem (CID 167245317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).