(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C34H38F2N2O4 — CID 118899590

IUPAC(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCC[C@H]2C)c(F)cn1
InChIInChI=1S/C34H38F2N2O4/c1-19-5-4-14-38(19)18-24-15-23(9-11-25(24)27-16-30(41-3)37-17-28(27)35)29-13-10-22-8-12-26(32(36)33(22)42-29)31(21-6-7-21)20(2)34(39)40/h8-9,11-12,15-17,19-21,29,31H,4-7,10,13-14,18H2,1-3H3,(H,39,40)/t19-,20+,29?,31+/m1/s1
InChIKeyGBCUDZBRGWLLDY-UMVDQODESA-N
MW576.68 g/mol
LogP7.30
Rot. Bonds9

About (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118899590) has the molecular formula C34H38F2N2O4 and a molecular weight of 576.68 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118899590
Molecular FormulaC34H38F2N2O4
Molecular Weight576.68 g/mol
Exact Mass576.28
IUPAC Name(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCC[C@H]2C)c(F)cn1
InChIInChI=1S/C34H38F2N2O4/c1-19-5-4-14-38(19)18-24-15-23(9-11-25(24)27-16-30(41-3)37-17-28(27)35)29-13-10-22-8-12-26(32(36)33(22)42-29)31(21-6-7-21)20(2)34(39)40/h8-9,11-12,15-17,19-21,29,31H,4-7,10,13-14,18H2,1-3H3,(H,39,40)/t19-,20+,29?,31+/m1/s1
InChIKeyGBCUDZBRGWLLDY-UMVDQODESA-N
XLogP7.30
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899681
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294505
(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
CID 118899602
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294389
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899722
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294147
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130293993
(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294196
(2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294166
(2S,3R)-3-[(2S)-2-[3-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294054
(2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294322
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899698

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118899590) is (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-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-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCC[C@H]2C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is GBCUDZBRGWLLDY-UMVDQODESA-N. The full InChI is InChI=1S/C34H38F2N2O4/c1-19-5-4-14-38(19)18-24-15-23(9-11-25(24)27-16-30(41-3)37-17-28(27)35)29-13-10-22-8-12-26(32(36)33(22)42-29)31(21-6-7-21)20(2)34(39)40/h8-9,11-12,15-17,19-21,29,31H,4-7,10,13-14,18H2,1-3H3,(H,39,40)/t19-,20+,29?,31+/m1/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 576.68 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118899590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).