N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide

C31H37F2N7O4S — CID 58440579

About N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 58440579) has the molecular formula C31H37F2N7O4S and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
• PubChem CID: 58440579
• Molecular Formula: C31H37F2N7O4S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.26
• IUPAC Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CCNCC3)c2)CC1
• InChI: InChI=1S/C31H37F2N7O4S/c1-38-10-12-39(13-11-38)23-2-3-25(28(17-23)35-31(42)20-4-7-34-8-5-20)30(41)18-29-26-19-40(9-6-27(26)36-37-29)45(43,44)24-15-21(32)14-22(33)16-24/h2-3,14-17,20,34H,4-13,18-19H2,1H3,(H,35,42)(H,36,37)
• InChIKey: UWGSWXPBRGDHRE-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide (CID 58440579) is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide is CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CCNCC3)c2)CC1.

What is the InChIKey of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?

The InChIKey is UWGSWXPBRGDHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O4S/c1-38-10-12-39(13-11-38)23-2-3-25(28(17-23)35-31(42)20-4-7-34-8-5-20)30(41)18-29-26-19-40(9-6-27(26)36-37-29)45(43,44)24-15-21(32)14-22(33)16-24/h2-3,14-17,20,34H,4-13,18-19H2,1H3,(H,35,42)(H,36,37).

What are the key properties of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 641.75 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58440579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).