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

C28H28FNO4 — CID 118637996

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
InChIKeyNKFHWFKTJZPFPV-WBNPGJJWSA-N
MW461.53 g/mol
LogP6.18
Rot. Bonds7

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

(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118637996) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118637996
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
InChIKeyNKFHWFKTJZPFPV-WBNPGJJWSA-N
XLogP6.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
AP5 sodium
CID 145961418
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155528372
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155565379
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118637996) is (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)nc2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is NKFHWFKTJZPFPV-WBNPGJJWSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 461.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118637996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).