(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

C35H39FN2O4 — CID 130294054

IUPAC(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
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2C[C@H]3CC[C@@H]2C3)c(F)cn1
InChIInChI=1S/C35H39FN2O4/c1-20(35(39)40)34(23-5-6-23)25-7-4-22-9-12-31(42-32(22)15-25)24-8-11-28(29-16-33(41-2)37-17-30(29)36)26(14-24)19-38-18-21-3-10-27(38)13-21/h4,7-8,11,14-17,20-21,23,27,31,34H,3,5-6,9-10,12-13,18-19H2,1-2H3,(H,39,40)/t20-,21-,27+,31-,34-/m0/s1
InChIKeyKZUPISCXJMQJMW-VDAWTYHKSA-N
MW570.71 g/mol
LogP7.16
Rot. Bonds9

About (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

(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 (PubChem CID 130294054) has the molecular formula C35H39FN2O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130294054
Molecular FormulaC35H39FN2O4
Molecular Weight570.71 g/mol
Exact Mass570.29
IUPAC Name(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
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2C[C@H]3CC[C@@H]2C3)c(F)cn1
InChIInChI=1S/C35H39FN2O4/c1-20(35(39)40)34(23-5-6-23)25-7-4-22-9-12-31(42-32(22)15-25)24-8-11-28(29-16-33(41-2)37-17-30(29)36)26(14-24)19-38-18-21-3-10-27(38)13-21/h4,7-8,11,14-17,20-21,23,27,31,34H,3,5-6,9-10,12-13,18-19H2,1-2H3,(H,39,40)/t20-,21-,27+,31-,34-/m0/s1
InChIKeyKZUPISCXJMQJMW-VDAWTYHKSA-N
XLogP7.16
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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)-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)-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-[2-[3-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118899634
(2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294339
(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,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)-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
3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 169493683
(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294310
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288683

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2C[C@H]3CC[C@@H]2C3)c(F)cn1.
What is the InChIKey of (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?
The InChIKey is KZUPISCXJMQJMW-VDAWTYHKSA-N. The full InChI is InChI=1S/C35H39FN2O4/c1-20(35(39)40)34(23-5-6-23)25-7-4-22-9-12-31(42-32(22)15-25)24-8-11-28(29-16-33(41-2)37-17-30(29)36)26(14-24)19-38-18-21-3-10-27(38)13-21/h4,7-8,11,14-17,20-21,23,27,31,34H,3,5-6,9-10,12-13,18-19H2,1-2H3,(H,39,40)/t20-,21-,27+,31-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.71 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130294054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).