(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C27H27FN2O3 — CID 118638020

IUPAC(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2cnc(C3CCc4ccc([C@H](C5CC5)C(C)C(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C27H27FN2O3/c1-15-3-9-22(28)21(11-15)20-13-29-26(30-14-20)23-10-8-17-4-7-19(12-24(17)33-23)25(18-5-6-18)16(2)27(31)32/h3-4,7,9,11-14,16,18,23,25H,5-6,8,10H2,1-2H3,(H,31,32)/t16?,23?,25-/m0/s1
InChIKeyDWHQVBWULLZTFM-FKUWDEFXSA-N
MW446.52 g/mol
LogP5.87
Rot. Bonds6

About (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118638020) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118638020
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2cnc(C3CCc4ccc([C@H](C5CC5)C(C)C(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C27H27FN2O3/c1-15-3-9-22(28)21(11-15)20-13-29-26(30-14-20)23-10-8-17-4-7-19(12-24(17)33-23)25(18-5-6-18)16(2)27(31)32/h3-4,7,9,11-14,16,18,23,25H,5-6,8,10H2,1-2H3,(H,31,32)/t16?,23?,25-/m0/s1
InChIKeyDWHQVBWULLZTFM-FKUWDEFXSA-N
XLogP5.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118638020) is (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1ccc(F)c(-c2cnc(C3CCc4ccc([C@H](C5CC5)C(C)C(=O)O)cc4O3)nc2)c1.
What is the InChIKey of (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is DWHQVBWULLZTFM-FKUWDEFXSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-15-3-9-22(28)21(11-15)20-13-29-26(30-14-20)23-10-8-17-4-7-19(12-24(17)33-23)25(18-5-6-18)16(2)27(31)32/h3-4,7,9,11-14,16,18,23,25H,5-6,8,10H2,1-2H3,(H,31,32)/t16?,23?,25-/m0/s1.
What are the key properties of (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 446.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118638020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).