(1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide

C28H32F7N5O2 — CID 167245378

About (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide

(1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide (PubChem CID 167245378) has the molecular formula C28H32F7N5O2 and a molecular weight of 603.58 g/mol. Its IUPAC name is (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide
• PubChem CID: 167245378
• Molecular Formula: C28H32F7N5O2
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.24
• IUPAC Name: (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)[C@@H]3C(F)(F)C34CCC4)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C28H32F7N5O2/c29-26(30)9-4-16(5-10-26)22(39-24(42)23-25(7-1-8-25)28(23,34)35)18-14-40-19(37-18)12-17(13-36-40)21(15-2-3-15)38-20(41)6-11-27(31,32)33/h12-16,21-23H,1-11H2,(H,38,41)(H,39,42)/t21?,22-,23-/m0/s1
• InChIKey: GAPMKAATAYARIA-KXNJDZORSA-N
• XLogP: 6.06
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide?

The IUPAC name of (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide (CID 167245378) is (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide.

What is the SMILES notation for (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide?

The canonical SMILES for (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)[C@@H]3C(F)(F)C34CCC4)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide?

The InChIKey is GAPMKAATAYARIA-KXNJDZORSA-N. The full InChI is InChI=1S/C28H32F7N5O2/c29-26(30)9-4-16(5-10-26)22(39-24(42)23-25(7-1-8-25)28(23,34)35)18-14-40-19(37-18)12-17(13-36-40)21(15-2-3-15)38-20(41)6-11-27(31,32)33/h12-16,21-23H,1-11H2,(H,38,41)(H,39,42)/t21?,22-,23-/m0/s1.

What are the key properties of (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide?

(1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide has a molecular weight of 603.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide is sourced from PubChem (CID 167245378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).