(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]pyrrolidin-3-amine

C21H27FN6 — CID 123133005

IUPAC(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]pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1
InChIInChI=1S/C21H27FN6/c22-18-4-2-1-3-16(18)21-17-8-19(25-11-20(17)26-27-21)13-7-15(10-24-9-13)28-6-5-14(23)12-28/h1-4,7,9-10,14,17,19-21,25-27H,5-6,8,11-12,23H2/t14-,17?,19?,20?,21?/m0/s1
InChIKeyLOOLTFLDZPRLBW-PRLFNODDSA-N
MW382.49 g/mol
LogP1.63
Rot. Bonds3

About (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]pyrrolidin-3-amine

(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]pyrrolidin-3-amine (PubChem CID 123133005) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is (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]pyrrolidin-3-amine.

Molecular Properties

Compound Name(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]pyrrolidin-3-amine
PubChem CID123133005
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name(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]pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1
InChIInChI=1S/C21H27FN6/c22-18-4-2-1-3-16(18)21-17-8-19(25-11-20(17)26-27-21)13-7-15(10-24-9-13)28-6-5-14(23)12-28/h1-4,7,9-10,14,17,19-21,25-27H,5-6,8,11-12,23H2/t14-,17?,19?,20?,21?/m0/s1
InChIKeyLOOLTFLDZPRLBW-PRLFNODDSA-N
XLogP1.63
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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]pyrrolidin-3-amine with MolForge

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Related Compounds

Rac-3-(5-(7-aza-bicyclo[2.2.1]heptan-2-yl)-2-fluoropyridin-3-yl)benzenamine hydrochloride
CID 44393571
(1R,2R,4R)-2-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 44427417
(1R,2R,4R)-2-(6-fluoro-5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 76311142
(1R,2R,4R)-2-(6-fluoro-5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 76332877
(1R,2R,4R)-2-[5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 122186926
2-(6-Fluoro-5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 56839542
2-(6-Fluoro-5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 56839762
1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
CID 78054610
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 122362961
N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 122362962
(3S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]pyrrolidin-3-amine
CID 123132979
(3R)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]pyrrolidin-3-amine
CID 123132982

Frequently Asked Questions

What is the IUPAC name of (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]pyrrolidin-3-amine?
The IUPAC name of (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]pyrrolidin-3-amine (CID 123133005) is (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]pyrrolidin-3-amine.
What is the SMILES notation for (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]pyrrolidin-3-amine?
The canonical SMILES for (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]pyrrolidin-3-amine is N[C@H]1CCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1.
What is the InChIKey of (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]pyrrolidin-3-amine?
The InChIKey is LOOLTFLDZPRLBW-PRLFNODDSA-N. The full InChI is InChI=1S/C21H27FN6/c22-18-4-2-1-3-16(18)21-17-8-19(25-11-20(17)26-27-21)13-7-15(10-24-9-13)28-6-5-14(23)12-28/h1-4,7,9-10,14,17,19-21,25-27H,5-6,8,11-12,23H2/t14-,17?,19?,20?,21?/m0/s1.
What are the key properties of (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]pyrrolidin-3-amine?
(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]pyrrolidin-3-amine has a molecular weight of 382.49 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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]pyrrolidin-3-amine is sourced from PubChem (CID 123133005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).