(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid

C26H27FN6O4S — CID 118385957

IUPAC(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)O)C4)c4cncc(N)c34)cc2)c(F)c1
InChIInChI=1S/C26H27FN6O4S/c1-16-4-9-23(20(27)11-16)38(36,37)30-12-17-5-7-18(8-6-17)25-24-21(28)13-29-14-22(24)33(31-25)19-3-2-10-32(15-19)26(34)35/h4-9,11,13-14,19,30H,2-3,10,12,15,28H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyNHEPMXYRTAASJP-LJQANCHMSA-N
MW538.61 g/mol
LogP3.92
Rot. Bonds6

About (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118385957) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
PubChem CID118385957
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)O)C4)c4cncc(N)c34)cc2)c(F)c1
InChIInChI=1S/C26H27FN6O4S/c1-16-4-9-23(20(27)11-16)38(36,37)30-12-17-5-7-18(8-6-17)25-24-21(28)13-29-14-22(24)33(31-25)19-3-2-10-32(15-19)26(34)35/h4-9,11,13-14,19,30H,2-3,10,12,15,28H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyNHEPMXYRTAASJP-LJQANCHMSA-N
XLogP3.92
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-1-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16049465
Propan-2-yl 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 68022224
Tert-butyl 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048787
Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048482
2-Methylpropyl 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048495
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048820
1-[1-(3-Methylbutyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048822
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127050518
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridyl]ethyl]-3-(o-tolylsulfonyl)urea
CID 118950764
4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 130336002
N-(4-methylphenyl)sulfonyl-4-pyrazin-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
CID 4378344
N-[2-(Diethylamino)acetyl]-4-[2-(3-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9807547

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 118385957) is (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)O)C4)c4cncc(N)c34)cc2)c(F)c1.
What is the InChIKey of (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NHEPMXYRTAASJP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-16-4-9-23(20(27)11-16)38(36,37)30-12-17-5-7-18(8-6-17)25-24-21(28)13-29-14-22(24)33(31-25)19-3-2-10-32(15-19)26(34)35/h4-9,11,13-14,19,30H,2-3,10,12,15,28H2,1H3,(H,34,35)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118385957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).