2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

C34H48F3N7O4 — CID 169160678

About 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 169160678) has the molecular formula C34H48F3N7O4 and a molecular weight of 675.80 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
• PubChem CID: 169160678
• Molecular Formula: C34H48F3N7O4
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.37
• IUPAC Name: 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(F)F)C2CCC(C)CC2)c(F)c1
• InChI: InChI=1S/C34H48F3N7O4/c1-6-29(45)40-30(34(48)43-16-15-42(5)21(3)18-43)22(4)24-11-12-26(25(35)17-24)39-33(47)31(23-9-7-20(2)8-10-23)41-32(46)27-13-14-38-44(27)19-28(36)37/h11-14,17,20-23,28,30-31H,6-10,15-16,18-19H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)/t20?,21-,22+,23?,30-,31+/m1/s1
• InChIKey: ZOGQYYJQPOYWMJ-CLKGRTCTSA-N
• XLogP: 4.01
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?

The IUPAC name of 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (CID 169160678) is 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?

The canonical SMILES for 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(F)F)C2CCC(C)CC2)c(F)c1.

What is the InChIKey of 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?

The InChIKey is ZOGQYYJQPOYWMJ-CLKGRTCTSA-N. The full InChI is InChI=1S/C34H48F3N7O4/c1-6-29(45)40-30(34(48)43-16-15-42(5)21(3)18-43)22(4)24-11-12-26(25(35)17-24)39-33(47)31(23-9-7-20(2)8-10-23)41-32(46)27-13-14-38-44(27)19-28(36)37/h11-14,17,20-23,28,30-31H,6-10,15-16,18-19H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)/t20?,21-,22+,23?,30-,31+/m1/s1.

What are the key properties of 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?

2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 675.80 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 169160678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).