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

C29H29F5N6O2 — CID 167245691

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

2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide (PubChem CID 167245691) has the molecular formula C29H29F5N6O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
• PubChem CID: 167245691
• Molecular Formula: C29H29F5N6O2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
• SMILES: N#Cc1ccccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C29H29F5N6O2/c30-28(31)10-7-18(8-11-28)26(39-27(42)21-4-2-1-3-19(21)14-35)22-16-40-23(37-22)13-20(15-36-40)25(17-5-6-17)38-24(41)9-12-29(32,33)34/h1-4,13,15-18,25-26H,5-12H2,(H,38,41)(H,39,42)/t25?,26-/m0/s1
• InChIKey: UPAHDDFKYBCIEO-AMVUTOCUSA-N
• XLogP: 5.81
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide (CID 167245691) is 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide.

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

The canonical SMILES for 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide is N#Cc1ccccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is UPAHDDFKYBCIEO-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H29F5N6O2/c30-28(31)10-7-18(8-11-28)26(39-27(42)21-4-2-1-3-19(21)14-35)22-16-40-23(37-22)13-20(15-36-40)25(17-5-6-17)38-24(41)9-12-29(32,33)34/h1-4,13,15-18,25-26H,5-12H2,(H,38,41)(H,39,42)/t25?,26-/m0/s1.

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

2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide has a molecular weight of 588.58 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide is sourced from PubChem (CID 167245691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).