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]oxane-4-carboxamide

C31H36F2N6O5S — CID 58440487

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]oxane-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]oxane-4-carboxamide (PubChem CID 58440487) has the molecular formula C31H36F2N6O5S and a molecular weight of 642.73 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]oxane-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]oxane-4-carboxamide
• PubChem CID: 58440487
• Molecular Formula: C31H36F2N6O5S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.24
• 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]oxane-4-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H36F2N6O5S/c1-37-8-10-38(11-9-37)23-2-3-25(28(17-23)34-31(41)20-5-12-44-13-6-20)30(40)18-29-26-19-39(7-4-27(26)35-36-29)45(42,43)24-15-21(32)14-22(33)16-24/h2-3,14-17,20H,4-13,18-19H2,1H3,(H,34,41)(H,35,36)
• InChIKey: CKMZQCHOXZWZNF-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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]oxane-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]oxane-4-carboxamide (CID 58440487) 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]oxane-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]oxane-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]oxane-4-carboxamide is CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CCOCC3)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]oxane-4-carboxamide?

The InChIKey is CKMZQCHOXZWZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5S/c1-37-8-10-38(11-9-37)23-2-3-25(28(17-23)34-31(41)20-5-12-44-13-6-20)30(40)18-29-26-19-39(7-4-27(26)35-36-29)45(42,43)24-15-21(32)14-22(33)16-24/h2-3,14-17,20H,4-13,18-19H2,1H3,(H,34,41)(H,35,36).

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]oxane-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]oxane-4-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 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]oxane-4-carboxamide is sourced from PubChem (CID 58440487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).