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

C23H31FN6 — CID 78054610

IUPAC1-[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
SMILESNC1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)CC1
InChIInChI=1S/C23H31FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10,12-13,16,19,21-23,27-29H,3-4,7-9,11,14,25H2
InChIKeyWBAIPSCZRWWLLB-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.41
Rot. Bonds3

About 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

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 (PubChem CID 78054610) has the molecular formula C23H31FN6 and a molecular weight of 410.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID78054610
Molecular FormulaC23H31FN6
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name1-[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
SMILESNC1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)CC1
InChIInChI=1S/C23H31FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10,12-13,16,19,21-23,27-29H,3-4,7-9,11,14,25H2
InChIKeyWBAIPSCZRWWLLB-UHFFFAOYSA-N
XLogP2.41
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-(5-Phenylpyridin-3-yl)-1,4-diazepane
CID 10777277
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
(4S)-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]azepan-4-amine
CID 123132997
(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
(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
(3R)-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 123133007
(4R)-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]azepan-4-amine
CID 123133044
3-[6-(4-fluoropiperidin-4-yl)-2-pyridinyl]-5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123133168
US10131663, Example 63
CID 137554034
US10131663, Example 65
CID 137554036
US10131663, Example 69
CID 137554038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)CC1.
What is the InChIKey of 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?
The InChIKey is WBAIPSCZRWWLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6/c24-20-6-2-1-5-18(20)23-19-11-21(27-14-22(19)28-29-23)15-10-17(13-26-12-15)30-8-3-4-16(25)7-9-30/h1-2,5-6,10,12-13,16,19,21-23,27-29H,3-4,7-9,11,14,25H2.
What are the key properties of 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?
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 has a molecular weight of 410.54 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78054610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).