[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-4-yl]methanamine

C23H31FN6 — CID 78054696

IUPAC[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-4-yl]methanamine
SMILESNCC1CCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)CC1
InChIInChI=1S/C23H31FN6/c24-20-4-2-1-3-18(20)23-19-10-21(27-14-22(19)28-29-23)16-9-17(13-26-12-16)30-7-5-15(11-25)6-8-30/h1-4,9,12-13,15,19,21-23,27-29H,5-8,10-11,14,25H2
InChIKeyHTSZGQSSOJDSLN-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.26
Rot. Bonds4

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]piperidin-4-yl]methanamine

[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-4-yl]methanamine (PubChem CID 78054696) 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]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[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-4-yl]methanamine
PubChem CID78054696
Molecular FormulaC23H31FN6
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name[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-4-yl]methanamine
SMILESNCC1CCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)CC1
InChIInChI=1S/C23H31FN6/c24-20-4-2-1-3-18(20)23-19-10-21(27-14-22(19)28-29-23)16-9-17(13-26-12-16)30-7-5-15(11-25)6-8-30/h1-4,9,12-13,15,19,21-23,27-29H,5-8,10-11,14,25H2
InChIKeyHTSZGQSSOJDSLN-UHFFFAOYSA-N
XLogP2.26
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.26
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]piperidin-4-yl]methanamine with MolForge

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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]piperidin-4-yl]methanamine?
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]piperidin-4-yl]methanamine (CID 78054696) 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]piperidin-4-yl]methanamine.
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]piperidin-4-yl]methanamine?
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]piperidin-4-yl]methanamine is NCC1CCN(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]piperidin-4-yl]methanamine?
The InChIKey is HTSZGQSSOJDSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6/c24-20-4-2-1-3-18(20)23-19-10-21(27-14-22(19)28-29-23)16-9-17(13-26-12-16)30-7-5-15(11-25)6-8-30/h1-4,9,12-13,15,19,21-23,27-29H,5-8,10-11,14,25H2.
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]piperidin-4-yl]methanamine?
[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-4-yl]methanamine has a molecular weight of 410.54 g/mol, XLogP of 2.26, 4 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]piperidin-4-yl]methanamine is sourced from PubChem (CID 78054696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).