(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

C21H28BrN7 — CID 123133080

IUPAC(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
SMILESN[C@@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)C1
InChIInChI=1S/C21H28BrN7/c22-16-5-6-17(26-21(16)29-8-2-4-14(23)12-29)20-15-9-18(13-3-1-7-24-10-13)25-11-19(15)27-28-20/h1,3,5-7,10,14-15,18-20,25,27-28H,2,4,8-9,11-12,23H2/t14-,15?,18?,19?,20?/m1/s1
InChIKeyGXTWTCVOWBRDKM-ZMCLXWQWSA-N
MW458.41 g/mol
LogP2.03
Rot. Bonds3

About (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

(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 (PubChem CID 123133080) has the molecular formula C21H28BrN7 and a molecular weight of 458.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123133080
Molecular FormulaC21H28BrN7
Molecular Weight458.41 g/mol
Exact Mass457.16
IUPAC Name(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
SMILESN[C@@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)C1
InChIInChI=1S/C21H28BrN7/c22-16-5-6-17(26-21(16)29-8-2-4-14(23)12-29)20-15-9-18(13-3-1-7-24-10-13)25-11-19(15)27-28-20/h1,3,5-7,10,14-15,18-20,25,27-28H,2,4,8-9,11-12,23H2/t14-,15?,18?,19?,20?/m1/s1
InChIKeyGXTWTCVOWBRDKM-ZMCLXWQWSA-N
XLogP2.03
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-methyl-2-pyridinyl]piperidin-3-amine
CID 123133183
(3S)-1-[3-ethenyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 123133164
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
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
CID 123132998
1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
CID 78054581
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1CCCN(c2nc(C3NNC4CNC(c5cccnc5)CC43)ccc2Br)C1.
What is the InChIKey of (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?
The InChIKey is GXTWTCVOWBRDKM-ZMCLXWQWSA-N. The full InChI is InChI=1S/C21H28BrN7/c22-16-5-6-17(26-21(16)29-8-2-4-14(23)12-29)20-15-9-18(13-3-1-7-24-10-13)25-11-19(15)27-28-20/h1,3,5-7,10,14-15,18-20,25,27-28H,2,4,8-9,11-12,23H2/t14-,15?,18?,19?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123133080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).