(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine

C21H28FN7 — CID 123133017

IUPAC(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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(c2cccc(C3NNC4CNC(c5cncc(F)c5)CC43)n2)C1
InChIInChI=1S/C21H28FN7/c22-14-7-13(9-24-10-14)18-8-16-19(11-25-18)27-28-21(16)17-4-1-5-20(26-17)29-6-2-3-15(23)12-29/h1,4-5,7,9-10,15-16,18-19,21,25,27-28H,2-3,6,8,11-12,23H2/t15-,16?,18?,19?,21?/m0/s1
InChIKeyDJZMMRFSZJMAKB-IXEVRHSNSA-N
MW397.50 g/mol
LogP1.41
Rot. Bonds3

About (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine

(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (PubChem CID 123133017) has the molecular formula C21H28FN7 and a molecular weight of 397.50 g/mol. Its IUPAC name is (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
PubChem CID123133017
Molecular FormulaC21H28FN7
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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(c2cccc(C3NNC4CNC(c5cncc(F)c5)CC43)n2)C1
InChIInChI=1S/C21H28FN7/c22-14-7-13(9-24-10-14)18-8-16-19(11-25-18)27-28-21(16)17-4-1-5-20(26-17)29-6-2-3-15(23)12-29/h1,4-5,7,9-10,15-16,18-19,21,25,27-28H,2-3,6,8,11-12,23H2/t15-,16?,18?,19?,21?/m0/s1
InChIKeyDJZMMRFSZJMAKB-IXEVRHSNSA-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-[5-(5-fluoro-3-pyridinyl)-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

N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
4-[2-(4-Fluorophenyl)-7-piperidin-4-ylimidazo-[1,2-a]pyridin-3-yl]piperidin-2-ylamine
CID 24887418
2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyrimidin-7-amine
CID 44124695
Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553
Cyclohexyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46902013
(S)-1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253342
3-(6-(piperazin-1-yl)pyridin-2-yl)-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253554
5-(5-methyl-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253796
5-(6-methylpyrazin-2-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71254178
1-[6-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]piperidin-4-amine
CID 71254288
3-(4-Fluorophenyl)-5-(Pyridin-2-Yl)-4,5,6,7-Tetrahydro-2h-Pyrazolo[4,3-C]pyridine
CID 91819625
6-(3-piperazin-4-ium-1-ylphenyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 72200762

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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 (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (CID 123133017) is (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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 (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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 (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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(c2cccc(C3NNC4CNC(c5cncc(F)c5)CC43)n2)C1.
What is the InChIKey of (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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 DJZMMRFSZJMAKB-IXEVRHSNSA-N. The full InChI is InChI=1S/C21H28FN7/c22-14-7-13(9-24-10-14)18-8-16-19(11-25-18)27-28-21(16)17-4-1-5-20(26-17)29-6-2-3-15(23)12-29/h1,4-5,7,9-10,15-16,18-19,21,25,27-28H,2-3,6,8,11-12,23H2/t15-,16?,18?,19?,21?/m0/s1.
What are the key properties of (3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
(3S)-1-[6-[5-(5-fluoro-3-pyridinyl)-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 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-[5-(5-fluoro-3-pyridinyl)-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 123133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).