N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

C31H33F2N7O4S — CID 58524085

About N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 58524085) has the molecular formula C31H33F2N7O4S and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 58524085
• Molecular Formula: C31H33F2N7O4S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.23
• IUPAC Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Cc3[nH]nc4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3ccc[nH]3)c2)CC1
• InChI: InChI=1S/C31H33F2N7O4S/c1-31(2)29-24(18-40(31)45(43,44)22-14-19(32)13-20(33)15-22)27(36-37-29)17-28(41)23-7-6-21(39-11-9-38(3)10-12-39)16-26(23)35-30(42)25-5-4-8-34-25/h4-8,13-16,34H,9-12,17-18H2,1-3H3,(H,35,42)(H,36,37)
• InChIKey: LHXNJTQIDBHWOS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 58524085) is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is CN1CCN(c2ccc(C(=O)Cc3[nH]nc4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3ccc[nH]3)c2)CC1.

What is the InChIKey of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is LHXNJTQIDBHWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O4S/c1-31(2)29-24(18-40(31)45(43,44)22-14-19(32)13-20(33)15-22)27(36-37-29)17-28(41)23-7-6-21(39-11-9-38(3)10-12-39)16-26(23)35-30(42)25-5-4-8-34-25/h4-8,13-16,34H,9-12,17-18H2,1-3H3,(H,35,42)(H,36,37).

What are the key properties of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 637.71 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58524085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).