5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C22H31F3N8 — CID 78054546

IUPAC5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C22H31F3N8/c1-2-33-13-14(11-28-33)17-10-15-18(12-27-17)30-31-21(15)16-4-3-5-20(29-16)32-8-6-19(22(23,24)25)26-7-9-32/h3-5,11,13,15,17-19,21,26-27,30-31H,2,6-10,12H2,1H3
InChIKeyMSRKEJQZIRRBQY-UHFFFAOYSA-N
MW464.54 g/mol
LogP1.90
Rot. Bonds4

About 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054546) has the molecular formula C22H31F3N8 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054546
Molecular FormulaC22H31F3N8
Molecular Weight464.54 g/mol
Exact Mass464.26
IUPAC Name5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C22H31F3N8/c1-2-33-13-14(11-28-33)17-10-15-18(12-27-17)30-31-21(15)16-4-3-5-20(29-16)32-8-6-19(22(23,24)25)26-7-9-32/h3-5,11,13,15,17-19,21,26-27,30-31H,2,6-10,12H2,1H3
InChIKeyMSRKEJQZIRRBQY-UHFFFAOYSA-N
XLogP1.90
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Launch Full Analysis

Related Compounds

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
(3S)-1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253383
5-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253391
5-(1-ethylpyrazol-4-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253671
5-(1-methyl-1H-pyrazol-4-yl)-3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253734
(S)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253771
(R)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253835
(R)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)pyrrolidin-3-amine
CID 71253906
5-(1-ethylpyrazol-4-yl)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71253958
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(6-methylpyrazin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71254090
2-[4-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetonitrile
CID 71254188

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054546) is 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNC(C(F)(F)F)CC3)n2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is MSRKEJQZIRRBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8/c1-2-33-13-14(11-28-33)17-10-15-18(12-27-17)30-31-21(15)16-4-3-5-20(29-16)32-8-6-19(22(23,24)25)26-7-9-32/h3-5,11,13,15,17-19,21,26-27,30-31H,2,6-10,12H2,1H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 464.54 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).