(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid

C21H18N6O2S — CID 69010440

IUPAC(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(-n3ncc4ccccc43)sc12
InChIInChI=1S/C21H18N6O2S/c22-9-14-10-23-20(25-15-5-3-7-26(12-15)21(28)29)16-8-18(30-19(14)16)27-17-6-2-1-4-13(17)11-24-27/h1-2,4,6,8,10-11,15H,3,5,7,12H2,(H,23,25)(H,28,29)/t15-/m0/s1
InChIKeyPLYDQZJRUBFUQS-HNNXBMFYSA-N
MW418.48 g/mol
LogP4.06
Rot. Bonds3

About (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid

(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 69010440) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID69010440
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESN#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(-n3ncc4ccccc43)sc12
InChIInChI=1S/C21H18N6O2S/c22-9-14-10-23-20(25-15-5-3-7-26(12-15)21(28)29)16-8-18(30-19(14)16)27-17-6-2-1-4-13(17)11-24-27/h1-2,4,6,8,10-11,15H,3,5,7,12H2,(H,23,25)(H,28,29)/t15-/m0/s1
InChIKeyPLYDQZJRUBFUQS-HNNXBMFYSA-N
XLogP4.06
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[7-cyano-2-(2-phenylethynyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylic acid
CID 69009342
(3S)-3-[(2-bromo-4-cyanothieno[2,3-c]pyridin-7-yl)amino]piperidine-1-carboxylic acid
CID 68500522
4-amino-2-indazol-1-ylthieno[3,2-c]pyridine-7-carbonitrile
CID 141157007
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
6-[[(3R)-1-benzoylpiperidin-3-yl]amino]-5-chloropyridine-3-carbonitrile
CID 96549568
(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
CID 69008924
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
phenyl-[(3S)-3-(thieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]methanone
CID 125444803
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 89401167
tert-butyl (3S)-3-(7-cyano-2-phenylthieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylate
CID 86635638
4-[4-[[[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylic acid
CID 118140545

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid (CID 69010440) is (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid is N#Cc1cnc(N[C@H]2CCCN(C(=O)O)C2)c2cc(-n3ncc4ccccc43)sc12.
What is the InChIKey of (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is PLYDQZJRUBFUQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c22-9-14-10-23-20(25-15-5-3-7-26(12-15)21(28)29)16-8-18(30-19(14)16)27-17-6-2-1-4-13(17)11-24-27/h1-2,4,6,8,10-11,15H,3,5,7,12H2,(H,23,25)(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
(3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 418.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7-cyano-2-indazol-1-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69010440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).