N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide

C33H39F2N9O4S — CID 67201894

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 67201894) has the molecular formula C33H39F2N9O4S and a molecular weight of 695.80 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 67201894
• Molecular Formula: C33H39F2N9O4S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.28
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C
• InChI: InChI=1S/C33H39F2N9O4S/c1-6-44-28(13-20(2)40-44)32(46)36-27-17-23(42-11-9-41(5)10-12-42)7-8-25(27)31(45)37-30-26-18-43(19-33(3,4)29(26)38-39-30)49(47,48)24-15-21(34)14-22(35)16-24/h7-8,13-17H,6,9-12,18-19H2,1-5H3,(H,36,46)(H2,37,38,39,45)
• InChIKey: KMLCXWVSOXKKQA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 148.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 67201894) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2(C)C.

What is the InChIKey of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The InChIKey is KMLCXWVSOXKKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N9O4S/c1-6-44-28(13-20(2)40-44)32(46)36-27-17-23(42-11-9-41(5)10-12-42)7-8-25(27)31(45)37-30-26-18-43(19-33(3,4)29(26)38-39-30)49(47,48)24-15-21(34)14-22(35)16-24/h7-8,13-17H,6,9-12,18-19H2,1-5H3,(H,36,46)(H2,37,38,39,45).

What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 695.80 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 67201894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).