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

C31H38F2N8O5S — CID 172775945

IUPAC3-[[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
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NCC3CCCN(C(=O)O)C3)c2)CC1
InChIInChI=1S/C31H38F2N8O5S/c1-38-9-11-39(12-10-38)23-4-5-25(28(16-23)34-17-20-3-2-7-40(18-20)31(43)44)30(42)35-29-26-19-41(8-6-27(26)36-37-29)47(45,46)24-14-21(32)13-22(33)15-24/h4-5,13-16,20,34H,2-3,6-12,17-19H2,1H3,(H,43,44)(H2,35,36,37,42)
InChIKeyNPAMOSYUYZPKEO-UHFFFAOYSA-N
MW672.76 g/mol
LogP3.24
Rot. Bonds8

About 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

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 (PubChem CID 172775945) has the molecular formula C31H38F2N8O5S and a molecular weight of 672.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID172775945
Molecular FormulaC31H38F2N8O5S
Molecular Weight672.76 g/mol
Exact Mass672.27
IUPAC Name3-[[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
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NCC3CCCN(C(=O)O)C3)c2)CC1
InChIInChI=1S/C31H38F2N8O5S/c1-38-9-11-39(12-10-38)23-4-5-25(28(16-23)34-17-20-3-2-7-40(18-20)31(43)44)30(42)35-29-26-19-41(8-6-27(26)36-37-29)47(45,46)24-14-21(32)13-22(33)15-24/h4-5,13-16,20,34H,2-3,6-12,17-19H2,1H3,(H,43,44)(H2,35,36,37,42)
InChIKeyNPAMOSYUYZPKEO-UHFFFAOYSA-N
XLogP3.24
TPSA154.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.76
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-morpholin-4-ylbenzamide
CID 67199349
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
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-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride
CID 158826449
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride
CID 123646886
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
N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 67202961
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
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 58440579
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NCC3CCCN(C(=O)O)C3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is NPAMOSYUYZPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N8O5S/c1-38-9-11-39(12-10-38)23-4-5-25(28(16-23)34-17-20-3-2-7-40(18-20)31(43)44)30(42)35-29-26-19-41(8-6-27(26)36-37-29)47(45,46)24-14-21(32)13-22(33)15-24/h4-5,13-16,20,34H,2-3,6-12,17-19H2,1H3,(H,43,44)(H2,35,36,37,42).
What are the key properties of 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?
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 has a molecular weight of 672.76 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172775945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).