(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

C33H36F2N2O4 — CID 118899681

IUPAC(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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C33H36F2N2O4/c1-19(33(38)39)30(20-5-6-20)25-11-7-21-9-12-28(41-32(21)31(25)35)22-8-10-24(23(15-22)18-37-13-3-4-14-37)26-16-29(40-2)36-17-27(26)34/h7-8,10-11,15-17,19-20,28,30H,3-6,9,12-14,18H2,1-2H3,(H,38,39)/t19-,28?,30-/m0/s1
InChIKeyAXJNUYYUIFBPHA-YPVWCXLVSA-N
MW562.66 g/mol
LogP6.91
Rot. Bonds9

About (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

(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 (PubChem CID 118899681) has the molecular formula C33H36F2N2O4 and a molecular weight of 562.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118899681
Molecular FormulaC33H36F2N2O4
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name(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
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C33H36F2N2O4/c1-19(33(38)39)30(20-5-6-20)25-11-7-21-9-12-28(41-32(21)31(25)35)22-8-10-24(23(15-22)18-37-13-3-4-14-37)26-16-29(40-2)36-17-27(26)34/h7-8,10-11,15-17,19-20,28,30H,3-6,9,12-14,18H2,1-2H3,(H,38,39)/t19-,28?,30-/m0/s1
InChIKeyAXJNUYYUIFBPHA-YPVWCXLVSA-N
XLogP6.91
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118899681) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1.
What is the InChIKey of (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?
The InChIKey is AXJNUYYUIFBPHA-YPVWCXLVSA-N. The full InChI is InChI=1S/C33H36F2N2O4/c1-19(33(38)39)30(20-5-6-20)25-11-7-21-9-12-28(41-32(21)31(25)35)22-8-10-24(23(15-22)18-37-13-3-4-14-37)26-16-29(40-2)36-17-27(26)34/h7-8,10-11,15-17,19-20,28,30H,3-6,9,12-14,18H2,1-2H3,(H,38,39)/t19-,28?,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.66 g/mol, XLogP of 6.91, 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-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118899681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).