(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]piperidin-3-amine

C21H28FN7 — CID 123132980

IUPAC(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]piperidin-3-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)C1
InChIInChI=1S/C21H28FN7/c22-16-6-2-1-5-14(16)21-15-8-17(25-10-18(15)27-28-21)19-9-24-11-20(26-19)29-7-3-4-13(23)12-29/h1-2,5-6,9,11,13,15,17-18,21,25,27-28H,3-4,7-8,10,12,23H2/t13-,15?,17?,18?,21?/m0/s1
InChIKeyGFROENZBSYUEEN-LMEMPWTCSA-N
MW397.50 g/mol
LogP1.41
Rot. Bonds3

About (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]piperidin-3-amine

(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]piperidin-3-amine (PubChem CID 123132980) has the molecular formula C21H28FN7 and a molecular weight of 397.50 g/mol. Its IUPAC name is (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]piperidin-3-amine.

Molecular Properties

Compound Name(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]piperidin-3-amine
PubChem CID123132980
Molecular FormulaC21H28FN7
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name(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]piperidin-3-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)C1
InChIInChI=1S/C21H28FN7/c22-16-6-2-1-5-14(16)21-15-8-17(25-10-18(15)27-28-21)19-9-24-11-20(26-19)29-7-3-4-13(23)12-29/h1-2,5-6,9,11,13,15,17-18,21,25,27-28H,3-4,7-8,10,12,23H2/t13-,15?,17?,18?,21?/m0/s1
InChIKeyGFROENZBSYUEEN-LMEMPWTCSA-N
XLogP1.41
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]piperidin-3-amine?
The IUPAC name of (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]piperidin-3-amine (CID 123132980) is (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]piperidin-3-amine.
What is the SMILES notation for (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]piperidin-3-amine?
The canonical SMILES for (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]piperidin-3-amine is N[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)C1.
What is the InChIKey of (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]piperidin-3-amine?
The InChIKey is GFROENZBSYUEEN-LMEMPWTCSA-N. The full InChI is InChI=1S/C21H28FN7/c22-16-6-2-1-5-14(16)21-15-8-17(25-10-18(15)27-28-21)19-9-24-11-20(26-19)29-7-3-4-13(23)12-29/h1-2,5-6,9,11,13,15,17-18,21,25,27-28H,3-4,7-8,10,12,23H2/t13-,15?,17?,18?,21?/m0/s1.
What are the key properties of (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]piperidin-3-amine?
(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]piperidin-3-amine has a molecular weight of 397.50 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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]piperidin-3-amine is sourced from PubChem (CID 123132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).