1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid

C31H36F2N8O6S — CID 67201684

IUPAC1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C31H36F2N8O6S/c1-38-8-10-40(11-9-38)26-15-22(28(34)42)23(16-27(26)39-5-2-18(3-6-39)31(44)45)30(43)35-29-24-17-41(7-4-25(24)36-37-29)48(46,47)21-13-19(32)12-20(33)14-21/h12-16,18H,2-11,17H2,1H3,(H2,34,42)(H,44,45)(H2,35,36,37,43)
InChIKeyXIBVGBWIMKXDLE-UHFFFAOYSA-N
MW686.74 g/mol
LogP1.84
Rot. Bonds8

About 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid

1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid (PubChem CID 67201684) has the molecular formula C31H36F2N8O6S and a molecular weight of 686.74 g/mol. Its IUPAC name is 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
PubChem CID67201684
Molecular FormulaC31H36F2N8O6S
Molecular Weight686.74 g/mol
Exact Mass686.24
IUPAC Name1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C31H36F2N8O6S/c1-38-8-10-40(11-9-38)26-15-22(28(34)42)23(16-27(26)39-5-2-18(3-6-39)31(44)45)30(43)35-29-24-17-41(7-4-25(24)36-37-29)48(46,47)21-13-19(32)12-20(33)14-21/h12-16,18H,2-11,17H2,1H3,(H2,34,42)(H,44,45)(H2,35,36,37,43)
InChIKeyXIBVGBWIMKXDLE-UHFFFAOYSA-N
XLogP1.84
TPSA185.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.74
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid
CID 67201399
2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid
CID 67202483
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-2-carboxylic acid
CID 67009328
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 67202269
2-(aminomethyl)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 67203186
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]-5-methyl-1H-pyrazole-3-carboxamide
CID 67201685
2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67494269
3-[[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]methyl]piperidine-1-carboxylic acid
CID 172775945
tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 67201528
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
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67493689

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid (CID 67201684) is 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid is CN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is XIBVGBWIMKXDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O6S/c1-38-8-10-40(11-9-38)26-15-22(28(34)42)23(16-27(26)39-5-2-18(3-6-39)31(44)45)30(43)35-29-24-17-41(7-4-25(24)36-37-29)48(46,47)21-13-19(32)12-20(33)14-21/h12-16,18H,2-11,17H2,1H3,(H2,34,42)(H,44,45)(H2,35,36,37,43).
What are the key properties of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid?
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 686.74 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67201684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).