4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide

C24H20F3N3O3 — CID 118414066

IUPAC4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc([C@H](O)CO)cc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)18-4-1-14(2-5-18)12-30-8-7-16-9-15(3-6-21(16)30)19-10-17(22(32)13-31)11-20(29-19)23(28)33/h1-11,22,31-32H,12-13H2,(H2,28,33)/t22-/m1/s1
InChIKeyISXUYEXXVWTVHL-JOCHJYFZSA-N
MW455.44 g/mol
LogP3.89
Rot. Bonds6

About 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide

4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide (PubChem CID 118414066) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide
PubChem CID118414066
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc([C@H](O)CO)cc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)18-4-1-14(2-5-18)12-30-8-7-16-9-15(3-6-21(16)30)19-10-17(22(32)13-31)11-20(29-19)23(28)33/h1-11,22,31-32H,12-13H2,(H2,28,33)/t22-/m1/s1
InChIKeyISXUYEXXVWTVHL-JOCHJYFZSA-N
XLogP3.89
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide (CID 118414066) is 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide is NC(=O)c1cc([C@H](O)CO)cc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide?
The InChIKey is ISXUYEXXVWTVHL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)18-4-1-14(2-5-18)12-30-8-7-16-9-15(3-6-21(16)30)19-10-17(22(32)13-31)11-20(29-19)23(28)33/h1-11,22,31-32H,12-13H2,(H2,28,33)/t22-/m1/s1.
What are the key properties of 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide?
4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-dihydroxyethyl]-6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118414066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).