[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid

C25H24F4N6O3 — CID 138682884

IUPAC[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCn1cc(-c2nn(C3CCC(Oc4ccccc4F)CC3)c3cc(N(CC(F)(F)F)C(=O)O)ncc23)cn1
InChIInChI=1S/C25H24F4N6O3/c1-33-13-15(11-31-33)23-18-12-30-22(34(24(36)37)14-25(27,28)29)10-20(18)35(32-23)16-6-8-17(9-7-16)38-21-5-3-2-4-19(21)26/h2-5,10-13,16-17H,6-9,14H2,1H3,(H,36,37)
InChIKeyCIYHITVJZBISNM-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.58
Rot. Bonds6

About [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid

[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 138682884) has the molecular formula C25H24F4N6O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID138682884
Molecular FormulaC25H24F4N6O3
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESCn1cc(-c2nn(C3CCC(Oc4ccccc4F)CC3)c3cc(N(CC(F)(F)F)C(=O)O)ncc23)cn1
InChIInChI=1S/C25H24F4N6O3/c1-33-13-15(11-31-33)23-18-12-30-22(34(24(36)37)14-25(27,28)29)10-20(18)35(32-23)16-6-8-17(9-7-16)38-21-5-3-2-4-19(21)26/h2-5,10-13,16-17H,6-9,14H2,1H3,(H,36,37)
InChIKeyCIYHITVJZBISNM-UHFFFAOYSA-N
XLogP5.58
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(2,2-difluoroethoxy)phenyl]methyl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536045
3-[2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
CID 137658381
1-[6-[6-(2-Fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]pyrrolidin-2-one
CID 162649318
Methyl 4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 162655771
6-(2-Fluoro-6-methoxyphenyl)-1-(6-pyrrolidin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162659515
(3S)-1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 162661880
7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 168272798
3-[5-[[5-Fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 11561164
N-{2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]pyrimidin-4-yl}-N-(pyridin-4-yl)acetamide
CID 86732448
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536053
1-[3-(3-fluorophenoxy)cyclohexyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536181
US9637486, Example 29
CID 118167334

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid (CID 138682884) is [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid is Cn1cc(-c2nn(C3CCC(Oc4ccccc4F)CC3)c3cc(N(CC(F)(F)F)C(=O)O)ncc23)cn1.
What is the InChIKey of [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is CIYHITVJZBISNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O3/c1-33-13-15(11-31-33)23-18-12-30-22(34(24(36)37)14-25(27,28)29)10-20(18)35(32-23)16-6-8-17(9-7-16)38-21-5-3-2-4-19(21)26/h2-5,10-13,16-17H,6-9,14H2,1H3,(H,36,37).
What are the key properties of [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid?
[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 532.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 138682884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).