(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide

C21H27N7O — CID 123133125

IUPAC(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(C2NNC3CNC(c4cccnc4)CC32)nc1
InChIInChI=1S/C21H27N7O/c22-21(29)19-4-2-8-28(19)14-5-6-16(24-11-14)20-15-9-17(13-3-1-7-23-10-13)25-12-18(15)26-27-20/h1,3,5-7,10-11,15,17-20,25-27H,2,4,8-9,12H2,(H2,22,29)/t15?,17?,18?,19-,20?/m0/s1
InChIKeyIJQPTHTVBLNOME-ZICNAFLQSA-N
MW393.50 g/mol
LogP0.80
Rot. Bonds4

About (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 123133125) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID123133125
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ccc(C2NNC3CNC(c4cccnc4)CC32)nc1
InChIInChI=1S/C21H27N7O/c22-21(29)19-4-2-8-28(19)14-5-6-16(24-11-14)20-15-9-17(13-3-1-7-23-10-13)25-12-18(15)26-27-20/h1,3,5-7,10-11,15,17-20,25-27H,2,4,8-9,12H2,(H2,22,29)/t15?,17?,18?,19-,20?/m0/s1
InChIKeyIJQPTHTVBLNOME-ZICNAFLQSA-N
XLogP0.80
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3,5-dipyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054676
4-fluoro-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-ol
CID 123133178
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 123133101
(3R)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-amine
CID 123133080
2-[(3R)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 123133038
N-(2-aminoethyl)-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridine-2-carboxamide
CID 123133114
(3S)-1-[3-methyl-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 123133106
1-(6-amino-3-pyridinyl)pyrrolidine-2-carboxamide
CID 43212069
1-[6-(1-hydroxyethyl)-3-pyridinyl]pyrrolidine-2-carboxamide
CID 83131679
1-[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]pyrrolidine-2-carboxamide
CID 83131762
N-piperidin-4-yl-5-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-3-amine
CID 123132992
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide (CID 123133125) is (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1ccc(C2NNC3CNC(c4cccnc4)CC32)nc1.
What is the InChIKey of (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is IJQPTHTVBLNOME-ZICNAFLQSA-N. The full InChI is InChI=1S/C21H27N7O/c22-21(29)19-4-2-8-28(19)14-5-6-16(24-11-14)20-15-9-17(13-3-1-7-23-10-13)25-12-18(15)26-27-20/h1,3,5-7,10-11,15,17-20,25-27H,2,4,8-9,12H2,(H2,22,29)/t15?,17?,18?,19-,20?/m0/s1.
What are the key properties of (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).