(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid

C26H27FN6O4S — CID 118385875

IUPAC(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCN(Cc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3cncc(N)c23)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H27FN6O4S/c1-31(38(36,37)23-7-3-2-6-20(23)27)15-17-8-10-18(11-9-17)25-24-21(28)13-29-14-22(24)33(30-25)19-5-4-12-32(16-19)26(34)35/h2-3,6-11,13-14,19H,4-5,12,15-16,28H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyCWRVJRQMSSAXKV-LJQANCHMSA-N
MW538.61 g/mol
LogP3.96
Rot. Bonds6

About (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118385875) 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-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
PubChem CID118385875
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESCN(Cc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3cncc(N)c23)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H27FN6O4S/c1-31(38(36,37)23-7-3-2-6-20(23)27)15-17-8-10-18(11-9-17)25-24-21(28)13-29-14-22(24)33(30-25)19-5-4-12-32(16-19)26(34)35/h2-3,6-11,13-14,19H,4-5,12,15-16,28H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyCWRVJRQMSSAXKV-LJQANCHMSA-N
XLogP3.96
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 118385875) is (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]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-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid is CN(Cc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3cncc(N)c23)cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is CWRVJRQMSSAXKV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-31(38(36,37)23-7-3-2-6-20(23)27)15-17-8-10-18(11-9-17)25-24-21(28)13-29-14-22(24)33(30-25)19-5-4-12-32(16-19)26(34)35/h2-3,6-11,13-14,19H,4-5,12,15-16,28H2,1H3,(H,34,35)/t19-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118385875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).