(2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C34H37FN2O4 — CID 118864982

IUPAC(2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)cc2CN2CC3CC3C2)c(F)cn1
InChIInChI=1S/C34H37FN2O4/c1-19(34(38)39)33(21-4-5-21)23-6-3-20-8-10-30(41-31(20)13-23)22-7-9-27(28-14-32(40-2)36-15-29(28)35)26(11-22)18-37-16-24-12-25(24)17-37/h3,6-7,9,11,13-15,19,21,24-25,30,33H,4-5,8,10,12,16-18H2,1-2H3,(H,38,39)/t19-,24?,25?,30-,33-/m0/s1
InChIKeyGPPQGOSYAYYBQR-STURFZQVSA-N
MW556.68 g/mol
LogP6.63
Rot. Bonds9

About (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118864982) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID118864982
Molecular FormulaC34H37FN2O4
Molecular Weight556.68 g/mol
Exact Mass556.27
IUPAC Name(2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)cc2CN2CC3CC3C2)c(F)cn1
InChIInChI=1S/C34H37FN2O4/c1-19(34(38)39)33(21-4-5-21)23-6-3-20-8-10-30(41-31(20)13-23)22-7-9-27(28-14-32(40-2)36-15-29(28)35)26(11-22)18-37-16-24-12-25(24)17-37/h3,6-7,9,11,13-15,19,21,24-25,30,33H,4-5,8,10,12,16-18H2,1-2H3,(H,38,39)/t19-,24?,25?,30-,33-/m0/s1
InChIKeyGPPQGOSYAYYBQR-STURFZQVSA-N
XLogP6.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 118864982) is (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)cc2CN2CC3CC3C2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is GPPQGOSYAYYBQR-STURFZQVSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-19(34(38)39)33(21-4-5-21)23-6-3-20-8-10-30(41-31(20)13-23)22-7-9-27(28-14-32(40-2)36-15-29(28)35)26(11-22)18-37-16-24-12-25(24)17-37/h3,6-7,9,11,13-15,19,21,24-25,30,33H,4-5,8,10,12,16-18H2,1-2H3,(H,38,39)/t19-,24?,25?,30-,33-/m0/s1.
What are the key properties of (2S,3R)-3-[(2S)-2-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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 556.68 g/mol, XLogP of 6.63, 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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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 118864982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).