(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

C40H47F4N3O4 — CID 176789032

IUPAC(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C4CC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2
InChIInChI=1S/C40H47F4N3O4/c1-22(2)14-35(47-21-32(33(19-36(47)48)40(42,43)44)25-10-12-46(13-11-25)29-8-9-29)39(51)45-34(20-37(49)50)27-17-26-6-5-7-30(26)31(18-27)38-23(3)15-28(41)16-24(38)4/h15-19,21-22,25,29,34-35H,5-14,20H2,1-4H3,(H,45,51)(H,49,50)/t34-,35-/m1/s1
InChIKeyNVIISCJOAJRBLW-VSJLXWSYSA-N
MW709.83 g/mol
LogP8.04
Rot. Bonds11

About (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 176789032) has the molecular formula C40H47F4N3O4 and a molecular weight of 709.83 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID176789032
Molecular FormulaC40H47F4N3O4
Molecular Weight709.83 g/mol
Exact Mass709.35
IUPAC Name(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C4CC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2
InChIInChI=1S/C40H47F4N3O4/c1-22(2)14-35(47-21-32(33(19-36(47)48)40(42,43)44)25-10-12-46(13-11-25)29-8-9-29)39(51)45-34(20-37(49)50)27-17-26-6-5-7-30(26)31(18-27)38-23(3)15-28(41)16-24(38)4/h15-19,21-22,25,29,34-35H,5-14,20H2,1-4H3,(H,45,51)(H,49,50)/t34-,35-/m1/s1
InChIKeyNVIISCJOAJRBLW-VSJLXWSYSA-N
XLogP8.04
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Related Compounds

(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789143
(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789930
(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176789225
(3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176789237
3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176788802
(3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
CID 176789612
(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789286
(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789105
(3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid
CID 176789644
(3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176788738
(3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 176789998
(3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176788989

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 176789032) is (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1cc(F)cc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C4CC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2.
What is the InChIKey of (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is NVIISCJOAJRBLW-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H47F4N3O4/c1-22(2)14-35(47-21-32(33(19-36(47)48)40(42,43)44)25-10-12-46(13-11-25)29-8-9-29)39(51)45-34(20-37(49)50)27-17-26-6-5-7-30(26)31(18-27)38-23(3)15-28(41)16-24(38)4/h15-19,21-22,25,29,34-35H,5-14,20H2,1-4H3,(H,45,51)(H,49,50)/t34-,35-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 709.83 g/mol, XLogP of 8.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 176789032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).