4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide

C35H33F2N5O3S — CID 176624257

IUPAC4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nnc(-c2c(C[C@H](F)c3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)N[C@@H]3CCc4ccccc43)s2)o1
InChIInChI=1S/C35H33F2N5O3S/c1-18(2)16-26-30(33(38)43)32(28-14-15-29(46-28)34(44)40-25-13-10-20-6-4-5-7-23(20)25)31(35-42-41-19(3)45-35)27(39-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25H,10,13,16-17H2,1-3H3,(H2,38,43)(H,40,44)/t24-,25+/m0/s1
InChIKeyBUQTZDBWHBLMKG-LOSJGSFVSA-N
MW641.74 g/mol
LogP7.28
Rot. Bonds10

About 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide

4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide (PubChem CID 176624257) has the molecular formula C35H33F2N5O3S and a molecular weight of 641.74 g/mol. Its IUPAC name is 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
PubChem CID176624257
Molecular FormulaC35H33F2N5O3S
Molecular Weight641.74 g/mol
Exact Mass641.23
IUPAC Name4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nnc(-c2c(C[C@H](F)c3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)N[C@@H]3CCc4ccccc43)s2)o1
InChIInChI=1S/C35H33F2N5O3S/c1-18(2)16-26-30(33(38)43)32(28-14-15-29(46-28)34(44)40-25-13-10-20-6-4-5-7-23(20)25)31(35-42-41-19(3)45-35)27(39-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25H,10,13,16-17H2,1-3H3,(H2,38,43)(H,40,44)/t24-,25+/m0/s1
InChIKeyBUQTZDBWHBLMKG-LOSJGSFVSA-N
XLogP7.28
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide (CID 176624257) is 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide is Cc1nnc(-c2c(C[C@H](F)c3ccc(F)cc3)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)N[C@@H]3CCc4ccccc43)s2)o1.
What is the InChIKey of 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
The InChIKey is BUQTZDBWHBLMKG-LOSJGSFVSA-N. The full InChI is InChI=1S/C35H33F2N5O3S/c1-18(2)16-26-30(33(38)43)32(28-14-15-29(46-28)34(44)40-25-13-10-20-6-4-5-7-23(20)25)31(35-42-41-19(3)45-35)27(39-26)17-24(37)21-8-11-22(36)12-9-21/h4-9,11-12,14-15,18,24-25H,10,13,16-17H2,1-3H3,(H2,38,43)(H,40,44)/t24-,25+/m0/s1.
What are the key properties of 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide?
4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide has a molecular weight of 641.74 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-6-[(2S)-2-fluoro-2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 176624257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).