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

C30H28F4N6O — CID 137352699

IUPAC[4-[2-(2,6-diethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNC(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C30H28F4N6O/c1-3-16-6-5-7-17(4-2)27(16)40-28(25-20-8-9-35-26(20)18(15-41)10-22(25)31)21-14-36-24(11-23(21)39-40)29-37-12-19(13-38-29)30(32,33)34/h5-10,12-13,24,35-36,41H,3-4,11,14-15H2,1-2H3
InChIKeyZHXYKWYIXPOMSH-UHFFFAOYSA-N
MW564.59 g/mol
LogP5.97
Rot. Bonds6

About [4-[2-(2,6-diethylphenyl)-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-diethylphenyl)-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 137352699) has the molecular formula C30H28F4N6O and a molecular weight of 564.59 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-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-diethylphenyl)-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 CID137352699
Molecular FormulaC30H28F4N6O
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC Name[4-[2-(2,6-diethylphenyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methanol
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(CO)c3[nH]ccc13)CNC(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C30H28F4N6O/c1-3-16-6-5-7-17(4-2)27(16)40-28(25-20-8-9-35-26(20)18(15-41)10-22(25)31)21-14-36-24(11-23(21)39-40)29-37-12-19(13-38-29)30(32,33)34/h5-10,12-13,24,35-36,41H,3-4,11,14-15H2,1-2H3
InChIKeyZHXYKWYIXPOMSH-UHFFFAOYSA-N
XLogP5.97
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[2-(2,6-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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 137352699) is [4-[2-(2,6-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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 CCc1cccc(CC)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-diethylphenyl)-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 ZHXYKWYIXPOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O/c1-3-16-6-5-7-17(4-2)27(16)40-28(25-20-8-9-35-26(20)18(15-41)10-22(25)31)21-14-36-24(11-23(21)39-40)29-37-12-19(13-38-29)30(32,33)34/h5-10,12-13,24,35-36,41H,3-4,11,14-15H2,1-2H3.
What are the key properties of [4-[2-(2,6-diethylphenyl)-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-diethylphenyl)-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 564.59 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-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 137352699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).