(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C23H23F3N8O3 — CID 139331171

IUPAC(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C23H23F3N8O3/c24-23(25,26)16-11-28-21(30-14-4-3-8-33(12-14)22(35)36)31-19(16)18-15-7-6-13(10-27)29-20(15)34(32-18)17-5-1-2-9-37-17/h6-7,11,14,17H,1-5,8-9,12H2,(H,35,36)(H,28,30,31)/t14-,17?/m0/s1
InChIKeyKPXVNBHMYQEZCO-MBIQTGHCSA-N
MW516.48 g/mol
LogP4.03
Rot. Bonds4

About (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331171) has the molecular formula C23H23F3N8O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331171
Molecular FormulaC23H23F3N8O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C23H23F3N8O3/c24-23(25,26)16-11-28-21(30-14-4-3-8-33(12-14)22(35)36)31-19(16)18-15-7-6-13(10-27)29-20(15)34(32-18)17-5-1-2-9-37-17/h6-7,11,14,17H,1-5,8-9,12H2,(H,35,36)(H,28,30,31)/t14-,17?/m0/s1
InChIKeyKPXVNBHMYQEZCO-MBIQTGHCSA-N
XLogP4.03
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331171) is (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is N#Cc1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is KPXVNBHMYQEZCO-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H23F3N8O3/c24-23(25,26)16-11-28-21(30-14-4-3-8-33(12-14)22(35)36)31-19(16)18-15-7-6-13(10-27)29-20(15)34(32-18)17-5-1-2-9-37-17/h6-7,11,14,17H,1-5,8-9,12H2,(H,35,36)(H,28,30,31)/t14-,17?/m0/s1.
What are the key properties of (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[6-cyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).