4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C48H63F3N10O5 — CID 177190851

About 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177190851) has the molecular formula C48H63F3N10O5 and a molecular weight of 917.09 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177190851
• Molecular Formula: C48H63F3N10O5
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.49
• IUPAC Name: 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2[nH]nc(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)c2C1.CC(CCC(=O)NC=O)N(C)C(=O)c1cc(F)c(N2CCN(CC3CCCCC3)CC2)cc1C=O
• InChI: InChI=1S/C26H37FN4O4.C22H26F2N6O/c1-19(8-9-25(34)28-18-33)29(2)26(35)22-15-23(27)24(14-21(22)17-32)31-12-10-30(11-13-31)16-20-6-4-3-5-7-20;1-13(31)29-7-5-19-18(12-29)22(27-26-19)30-6-3-4-14-8-16(15-10-25-28(2)11-15)17(21(23)24)9-20(14)30/h14-15,17-20H,3-13,16H2,1-2H3,(H,28,33,34);8-9,11,21,25H,3-7,10,12H2,1-2H3,(H,26,27)
• InChIKey: LUVIPEFMIXEYQP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177190851) is 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)c2C1.CC(CCC(=O)NC=O)N(C)C(=O)c1cc(F)c(N2CCN(CC3CCCCC3)CC2)cc1C=O.

What is the InChIKey of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is LUVIPEFMIXEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4.C22H26F2N6O/c1-19(8-9-25(34)28-18-33)29(2)26(35)22-15-23(27)24(14-21(22)17-32)31-12-10-30(11-13-31)16-20-6-4-3-5-7-20;1-13(31)29-7-5-19-18(12-29)22(27-26-19)30-6-3-4-14-8-16(15-10-25-28(2)11-15)17(21(23)24)9-20(14)30/h14-15,17-20H,3-13,16H2,1-2H3,(H,28,33,34);8-9,11,21,25H,3-7,10,12H2,1-2H3,(H,26,27).

What are the key properties of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 917.09 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177190851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).