2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C30H29F3N6O — CID 137352635

IUPAC2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H29F3N6O/c1-4-18-7-6-8-19(5-2)27(18)39-28(22-9-10-25(40-3)26-21(22)11-13-34-26)23-17-38(14-12-24(23)37-39)29-35-15-20(16-36-29)30(31,32)33/h6-11,13,15-16,34H,4-5,12,14,17H2,1-3H3
InChIKeyLPHZMEBTFPGWTI-UHFFFAOYSA-N
MW546.60 g/mol
LogP6.53
Rot. Bonds6

About 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 137352635) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID137352635
Molecular FormulaC30H29F3N6O
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C30H29F3N6O/c1-4-18-7-6-8-19(5-2)27(18)39-28(22-9-10-25(40-3)26-21(22)11-13-34-26)23-17-38(14-12-24(23)37-39)29-35-15-20(16-36-29)30(31,32)33/h6-11,13,15-16,34H,4-5,12,14,17H2,1-3H3
InChIKeyLPHZMEBTFPGWTI-UHFFFAOYSA-N
XLogP6.53
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 137352635) is 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is LPHZMEBTFPGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-4-18-7-6-8-19(5-2)27(18)39-28(22-9-10-25(40-3)26-21(22)11-13-34-26)23-17-38(14-12-24(23)37-39)29-35-15-20(16-36-29)30(31,32)33/h6-11,13,15-16,34H,4-5,12,14,17H2,1-3H3.
What are the key properties of 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 546.60 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylphenyl)-3-(7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 137352635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).