N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine

C25H30F4N6O — CID 138715025

IUPACN-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1CCNCC1)nn2C1CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H30F4N6O/c1-2-31-22-14-20-18(15-32-22)24(34-12-10-30-11-13-34)33-35(20)16-6-8-17(9-7-16)36-21-5-3-4-19(23(21)26)25(27,28)29/h3-5,14-17,30H,2,6-13H2,1H3,(H,31,32)
InChIKeyJSWVBTABGJEQJS-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.99
Rot. Bonds6

About N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715025) has the molecular formula C25H30F4N6O and a molecular weight of 506.55 g/mol. Its IUPAC name is N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715025
Molecular FormulaC25H30F4N6O
Molecular Weight506.55 g/mol
Exact Mass506.24
IUPAC NameN-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1CCNCC1)nn2C1CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H30F4N6O/c1-2-31-22-14-20-18(15-32-22)24(34-12-10-30-11-13-34)33-35(20)16-6-8-17(9-7-16)36-21-5-3-4-19(23(21)26)25(27,28)29/h3-5,14-17,30H,2,6-13H2,1H3,(H,31,32)
InChIKeyJSWVBTABGJEQJS-UHFFFAOYSA-N
XLogP4.99
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Mak-683
CID 121412508
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
CID 155817683
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine (CID 138715025) is N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(N1CCNCC1)nn2C1CCC(Oc2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is JSWVBTABGJEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O/c1-2-31-22-14-20-18(15-32-22)24(34-12-10-30-11-13-34)33-35(20)16-6-8-17(9-7-16)36-21-5-3-4-19(23(21)26)25(27,28)29/h3-5,14-17,30H,2,6-13H2,1H3,(H,31,32).
What are the key properties of N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 506.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]-3-piperazin-1-ylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).