N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide

C27H32F5N5O2 — CID 167245085

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide (PubChem CID 167245085) has the molecular formula C27H32F5N5O2 and a molecular weight of 553.58 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]spiro[2.2]pentane-2-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]spiro[2.2]pentane-2-carboxamide
• PubChem CID: 167245085
• Molecular Formula: C27H32F5N5O2
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)C3CC34CC4)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H32F5N5O2/c28-26(29)6-3-16(4-7-26)23(36-24(39)18-12-25(18)9-10-25)19-14-37-20(34-19)11-17(13-33-37)22(15-1-2-15)35-21(38)5-8-27(30,31)32/h11,13-16,18,22-23H,1-10,12H2,(H,35,38)(H,36,39)/t18?,22?,23-/m0/s1
• InChIKey: NQGINGSCBWGAQQ-CKRJSAQMSA-N
• XLogP: 5.42
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	5.42
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]spiro[2.2]pentane-2-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]spiro[2.2]pentane-2-carboxamide (CID 167245085) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-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]spiro[2.2]pentane-2-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]spiro[2.2]pentane-2-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)C3CC34CC4)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]spiro[2.2]pentane-2-carboxamide?

The InChIKey is NQGINGSCBWGAQQ-CKRJSAQMSA-N. The full InChI is InChI=1S/C27H32F5N5O2/c28-26(29)6-3-16(4-7-26)23(36-24(39)18-12-25(18)9-10-25)19-14-37-20(34-19)11-17(13-33-37)22(15-1-2-15)35-21(38)5-8-27(30,31)32/h11,13-16,18,22-23H,1-10,12H2,(H,35,38)(H,36,39)/t18?,22?,23-/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]spiro[2.2]pentane-2-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 5.42, 9 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]spiro[2.2]pentane-2-carboxamide is sourced from PubChem (CID 167245085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).