(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid

C21H21ClN6O5 — CID 146524198

IUPAC(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncc(Cl)c2c1c(C(=O)Nc1ccc3c(c1)OCCO3)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C21H21ClN6O5/c22-13-9-24-19(23)16-17(20(29)25-11-3-4-14-15(8-11)33-7-6-32-14)26-28(18(13)16)12-2-1-5-27(10-12)21(30)31/h3-4,8-9,12H,1-2,5-7,10H2,(H2,23,24)(H,25,29)(H,30,31)/t12-/m1/s1
InChIKeyYVQCIFPSHYPHAJ-GFCCVEGCSA-N
MW472.89 g/mol
LogP3.01
Rot. Bonds3

About (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 146524198) has the molecular formula C21H21ClN6O5 and a molecular weight of 472.89 g/mol. Its IUPAC name is (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
PubChem CID146524198
Molecular FormulaC21H21ClN6O5
Molecular Weight472.89 g/mol
Exact Mass472.13
IUPAC Name(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncc(Cl)c2c1c(C(=O)Nc1ccc3c(c1)OCCO3)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C21H21ClN6O5/c22-13-9-24-19(23)16-17(20(29)25-11-3-4-14-15(8-11)33-7-6-32-14)26-28(18(13)16)12-2-1-5-27(10-12)21(30)31/h3-4,8-9,12H,1-2,5-7,10H2,(H2,23,24)(H,25,29)(H,30,31)/t12-/m1/s1
InChIKeyYVQCIFPSHYPHAJ-GFCCVEGCSA-N
XLogP3.01
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-7-chloro-N-phenyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridine-3-carboxamide
CID 137412204
3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 175044037
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109090343
5-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 28723038
1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-4-carboxamide
CID 75514431
(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 94820143
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275764
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 146524198) is (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid is Nc1ncc(Cl)c2c1c(C(=O)Nc1ccc3c(c1)OCCO3)nn2[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is YVQCIFPSHYPHAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClN6O5/c22-13-9-24-19(23)16-17(20(29)25-11-3-4-14-15(8-11)33-7-6-32-14)26-28(18(13)16)12-2-1-5-27(10-12)21(30)31/h3-4,8-9,12H,1-2,5-7,10H2,(H2,23,24)(H,25,29)(H,30,31)/t12-/m1/s1.
What are the key properties of (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 472.89 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-7-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146524198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).