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

C31H37F2N7O5S — CID 16665366

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]oxane-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H37F2N7O5S/c1-31(2)27-25(18-40(31)46(43,44)23-15-20(32)14-21(33)16-23)28(37-36-27)35-30(42)24-5-4-22(39-10-8-38(3)9-11-39)17-26(24)34-29(41)19-6-12-45-13-7-19/h4-5,14-17,19H,6-13,18H2,1-3H3,(H,34,41)(H2,35,36,37,42)
InChIKeyVJMLQOKJIJQKTD-UHFFFAOYSA-N
MW657.74 g/mol
LogP3.50
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]oxane-4-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]oxane-4-carboxamide (PubChem CID 16665366) has the molecular formula C31H37F2N7O5S and a molecular weight of 657.74 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]oxane-4-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]oxane-4-carboxamide
PubChem CID16665366
Molecular FormulaC31H37F2N7O5S
Molecular Weight657.74 g/mol
Exact Mass657.25
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]oxane-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H37F2N7O5S/c1-31(2)27-25(18-40(31)46(43,44)23-15-20(32)14-21(33)16-23)28(37-36-27)35-30(42)24-5-4-22(39-10-8-38(3)9-11-39)17-26(24)34-29(41)19-6-12-45-13-7-19/h4-5,14-17,19H,6-13,18H2,1-3H3,(H,34,41)(H2,35,36,37,42)
InChIKeyVJMLQOKJIJQKTD-UHFFFAOYSA-N
XLogP3.50
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(3,5-difluorophenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 16730088
N-[5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752167
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-(2-fluorophenyl)propan-2-yl]-3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 16043181
(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
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-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 16665562
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

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]oxane-4-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]oxane-4-carboxamide (CID 16665366) 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]oxane-4-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]oxane-4-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]oxane-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)C3CCOCC3)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]oxane-4-carboxamide?
The InChIKey is VJMLQOKJIJQKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O5S/c1-31(2)27-25(18-40(31)46(43,44)23-15-20(32)14-21(33)16-23)28(37-36-27)35-30(42)24-5-4-22(39-10-8-38(3)9-11-39)17-26(24)34-29(41)19-6-12-45-13-7-19/h4-5,14-17,19H,6-13,18H2,1-3H3,(H,34,41)(H2,35,36,37,42).
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]oxane-4-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]oxane-4-carboxamide has a molecular weight of 657.74 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]oxane-4-carboxamide is sourced from PubChem (CID 16665366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).