[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol

C28H24F4N6O — CID 137353237

IUPAC[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol
SMILESCc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNC(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C28H24F4N6O/c1-14-4-3-5-15(2)25(14)38-26(23-18-6-7-33-24(18)16(13-39)8-20(23)29)19-12-34-22(9-21(19)37-38)27-35-10-17(11-36-27)28(30,31)32/h3-8,10-11,22,33-34,39H,9,12-13H2,1-2H3
InChIKeyOMHRXPSKTGARML-UHFFFAOYSA-N
MW536.53 g/mol
LogP5.46
Rot. Bonds4

About [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol

[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol (PubChem CID 137353237) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol
PubChem CID137353237
Molecular FormulaC28H24F4N6O
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol
SMILESCc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNC(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C28H24F4N6O/c1-14-4-3-5-15(2)25(14)38-26(23-18-6-7-33-24(18)16(13-39)8-20(23)29)19-12-34-22(9-21(19)37-38)27-35-10-17(11-36-27)28(30,31)32/h3-8,10-11,22,33-34,39H,9,12-13H2,1-2H3
InChIKeyOMHRXPSKTGARML-UHFFFAOYSA-N
XLogP5.46
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol (CID 137353237) is [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol is Cc1cccc(C)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNC(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol?
The InChIKey is OMHRXPSKTGARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-14-4-3-5-15(2)25(14)38-26(23-18-6-7-33-24(18)16(13-39)8-20(23)29)19-12-34-22(9-21(19)37-38)27-35-10-17(11-36-27)28(30,31)32/h3-8,10-11,22,33-34,39H,9,12-13H2,1-2H3.
What are the key properties of [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol?
[4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol has a molecular weight of 536.53 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol is sourced from PubChem (CID 137353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).