(2S)-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]oxolane-2-carboxamide

C30H35F2N7O5S — CID 16665365

IUPAC(2S)-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]oxolane-2-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)[C@@H]3CCCO3)c2)CC1
InChIInChI=1S/C30H35F2N7O5S/c1-30(2)26-23(17-39(30)45(42,43)21-14-18(31)13-19(32)15-21)27(36-35-26)34-28(40)22-7-6-20(38-10-8-37(3)9-11-38)16-24(22)33-29(41)25-5-4-12-44-25/h6-7,13-16,25H,4-5,8-12,17H2,1-3H3,(H,33,41)(H2,34,35,36,40)/t25-/m0/s1
InChIKeyUDELFUKKXOANCX-VWLOTQADSA-N
MW643.72 g/mol
LogP3.25
Rot. Bonds7

About (2S)-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]oxolane-2-carboxamide

(2S)-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]oxolane-2-carboxamide (PubChem CID 16665365) has the molecular formula C30H35F2N7O5S and a molecular weight of 643.72 g/mol. Its IUPAC name is (2S)-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]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-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]oxolane-2-carboxamide
PubChem CID16665365
Molecular FormulaC30H35F2N7O5S
Molecular Weight643.72 g/mol
Exact Mass643.24
IUPAC Name(2S)-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]oxolane-2-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)[C@@H]3CCCO3)c2)CC1
InChIInChI=1S/C30H35F2N7O5S/c1-30(2)26-23(17-39(30)45(42,43)21-14-18(31)13-19(32)15-21)27(36-35-26)34-28(40)22-7-6-20(38-10-8-37(3)9-11-38)16-24(22)33-29(41)25-5-4-12-44-25/h6-7,13-16,25H,4-5,8-12,17H2,1-3H3,(H,33,41)(H2,34,35,36,40)/t25-/m0/s1
InChIKeyUDELFUKKXOANCX-VWLOTQADSA-N
XLogP3.25
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.72
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-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]oxolane-2-carboxamide with MolForge

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Related Compounds

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665788
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]oxane-4-carboxamide
CID 16665366
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]-5-morpholin-4-ylphenyl]-1-methylpyrrole-2-carboxamide
CID 16665523
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]oxane-4-carboxamide
CID 16665524
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide
CID 16665525
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide
CID 16665526
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 16665527
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]oxane-4-carboxamide
CID 16665560
N-[5-(3,5-difluoro-benzenesulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide
CID 16665563
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 16665600
N-[5-(3-fluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 16665603

Frequently Asked Questions

What is the IUPAC name of (2S)-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]oxolane-2-carboxamide?
The IUPAC name of (2S)-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]oxolane-2-carboxamide (CID 16665365) is (2S)-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]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-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]oxolane-2-carboxamide?
The canonical SMILES for (2S)-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]oxolane-2-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)[C@@H]3CCCO3)c2)CC1.
What is the InChIKey of (2S)-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]oxolane-2-carboxamide?
The InChIKey is UDELFUKKXOANCX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35F2N7O5S/c1-30(2)26-23(17-39(30)45(42,43)21-14-18(31)13-19(32)15-21)27(36-35-26)34-28(40)22-7-6-20(38-10-8-37(3)9-11-38)16-24(22)33-29(41)25-5-4-12-44-25/h6-7,13-16,25H,4-5,8-12,17H2,1-3H3,(H,33,41)(H2,34,35,36,40)/t25-/m0/s1.
What are the key properties of (2S)-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]oxolane-2-carboxamide?
(2S)-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]oxolane-2-carboxamide has a molecular weight of 643.72 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]oxolane-2-carboxamide is sourced from PubChem (CID 16665365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).