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

C30H32F2N8O4S — CID 16665367

IUPACN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3ccc[nH]3)c2)CC1
InChIInChI=1S/C30H32F2N8O4S/c1-30(2)26-23(17-40(30)45(43,44)21-14-18(31)13-19(32)15-21)27(37-36-26)35-28(41)22-7-6-20(39-11-9-38(3)10-12-39)16-25(22)34-29(42)24-5-4-8-33-24/h4-8,13-16,33H,9-12,17H2,1-3H3,(H,34,42)(H2,35,36,37,41)
InChIKeyDLUFIIXYICDOKS-UHFFFAOYSA-N
MW638.70 g/mol
LogP3.71
Rot. Bonds7

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

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 16665367) has the molecular formula C30H32F2N8O4S and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID16665367
Molecular FormulaC30H32F2N8O4S
Molecular Weight638.70 g/mol
Exact Mass638.22
IUPAC NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3ccc[nH]3)c2)CC1
InChIInChI=1S/C30H32F2N8O4S/c1-30(2)26-23(17-40(30)45(43,44)21-14-18(31)13-19(32)15-21)27(37-36-26)35-28(41)22-7-6-20(39-11-9-38(3)10-12-39)16-25(22)34-29(42)24-5-4-8-33-24/h4-8,13-16,33H,9-12,17H2,1-3H3,(H,34,42)(H2,35,36,37,41)
InChIKeyDLUFIIXYICDOKS-UHFFFAOYSA-N
XLogP3.71
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.70
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-(5-(3,5-difluorophenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylcarbamoyl)-5-(4-methylpiperazin-1-yl)phenyl)-1H-pyrrole-2-carboxamide
CID 16126863
N-(5-(5-(3,5-difluorophenylsulfonyl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-ylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl)-1H-pyrrole-3-carboxamide
CID 45272611
N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 16043185
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 16126866
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
CID 16665368
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-2-carboxamide
CID 16665369
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 16665443
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide
CID 16665444
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-3-carboxamide
CID 16665446
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide
CID 16665447
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 16665486
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1-methylpyrrole-2-carboxamide
CID 16665523

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 16665367) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(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-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DLUFIIXYICDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O4S/c1-30(2)26-23(17-40(30)45(43,44)21-14-18(31)13-19(32)15-21)27(37-36-26)35-28(41)22-7-6-20(39-11-9-38(3)10-12-39)16-25(22)34-29(42)24-5-4-8-33-24/h4-8,13-16,33H,9-12,17H2,1-3H3,(H,34,42)(H2,35,36,37,41).
What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 638.70 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 16665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).