(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C34H36F4N2O3 — CID 130288661

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@H](C(F)(F)F)C2)c(F)cn1
InChIInChI=1S/C34H36F4N2O3/c1-19-13-28(29(35)16-39-19)27-9-7-23(14-25(27)17-40-12-11-26(18-40)34(36,37)38)30-10-8-21-3-6-24(15-31(21)43-30)32(22-4-5-22)20(2)33(41)42/h3,6-7,9,13-16,20,22,26,30,32H,4-5,8,10-12,17-18H2,1-2H3,(H,41,42)/t20-,26-,30?,32-/m0/s1
InChIKeyFZEFKCIZJYFGKS-DQMIEKIGSA-N
MW596.67 g/mol
LogP7.86
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288661) has the molecular formula C34H36F4N2O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288661
Molecular FormulaC34H36F4N2O3
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@H](C(F)(F)F)C2)c(F)cn1
InChIInChI=1S/C34H36F4N2O3/c1-19-13-28(29(35)16-39-19)27-9-7-23(14-25(27)17-40-12-11-26(18-40)34(36,37)38)30-10-8-21-3-6-24(15-31(21)43-30)32(22-4-5-22)20(2)33(41)42/h3,6-7,9,13-16,20,22,26,30,32H,4-5,8,10-12,17-18H2,1-2H3,(H,41,42)/t20-,26-,30?,32-/m0/s1
InChIKeyFZEFKCIZJYFGKS-DQMIEKIGSA-N
XLogP7.86
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288661) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@H](C(F)(F)F)C2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is FZEFKCIZJYFGKS-DQMIEKIGSA-N. The full InChI is InChI=1S/C34H36F4N2O3/c1-19-13-28(29(35)16-39-19)27-9-7-23(14-25(27)17-40-12-11-26(18-40)34(36,37)38)30-10-8-21-3-6-24(15-31(21)43-30)32(22-4-5-22)20(2)33(41)42/h3,6-7,9,13-16,20,22,26,30,32H,4-5,8,10-12,17-18H2,1-2H3,(H,41,42)/t20-,26-,30?,32-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 596.67 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).