N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide

C30H33F7N6O2 — CID 167245069

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide (PubChem CID 167245069) has the molecular formula C30H33F7N6O2 and a molecular weight of 642.62 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]-5-(3,3-difluoropropyl)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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide
• PubChem CID: 167245069
• Molecular Formula: C30H33F7N6O2
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.26
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cncc(CCC(F)F)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C30H33F7N6O2/c31-23(32)4-1-17-11-21(14-38-13-17)28(45)42-27(19-5-8-29(33,34)9-6-19)22-16-43-24(40-22)12-20(15-39-43)26(18-2-3-18)41-25(44)7-10-30(35,36)37/h11-16,18-19,23,26-27H,1-10H2,(H,41,44)(H,42,45)/t26?,27-/m0/s1
• InChIKey: JZZDYHIJZIECOJ-GEVKEYJPSA-N
• XLogP: 6.53
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	6.53
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]-5-(3,3-difluoropropyl)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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide (CID 167245069) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)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]-5-(3,3-difluoropropyl)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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cncc(CCC(F)F)c3)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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide?

The InChIKey is JZZDYHIJZIECOJ-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H33F7N6O2/c31-23(32)4-1-17-11-21(14-38-13-17)28(45)42-27(19-5-8-29(33,34)9-6-19)22-16-43-24(40-22)12-20(15-39-43)26(18-2-3-18)41-25(44)7-10-30(35,36)37/h11-16,18-19,23,26-27H,1-10H2,(H,41,44)(H,42,45)/t26?,27-/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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide has a molecular weight of 642.62 g/mol, XLogP of 6.53, 12 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]-5-(3,3-difluoropropyl)pyridine-3-carboxamide is sourced from PubChem (CID 167245069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).