(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

C30H32F2N2O5 — CID 118899602

IUPAC(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](O)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C30H32F2N2O5/c1-17(30(36)37)28(35)22-9-5-18-7-10-25(39-29(18)27(22)32)19-6-8-21(20(13-19)16-34-11-3-4-12-34)23-14-26(38-2)33-15-24(23)31/h5-6,8-9,13-15,17,25,28,35H,3-4,7,10-12,16H2,1-2H3,(H,36,37)/t17-,25-,28+/m0/s1
InChIKeyFPZBOWNXOUOSRA-JGXREDOWSA-N
MW538.59 g/mol
LogP5.45
Rot. Bonds8

About (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118899602) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID118899602
Molecular FormulaC30H32F2N2O5
Molecular Weight538.59 g/mol
Exact Mass538.23
IUPAC Name(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](O)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C30H32F2N2O5/c1-17(30(36)37)28(35)22-9-5-18-7-10-25(39-29(18)27(22)32)19-6-8-21(20(13-19)16-34-11-3-4-12-34)23-14-26(38-2)33-15-24(23)31/h5-6,8-9,13-15,17,25,28,35H,3-4,7,10-12,16H2,1-2H3,(H,36,37)/t17-,25-,28+/m0/s1
InChIKeyFPZBOWNXOUOSRA-JGXREDOWSA-N
XLogP5.45
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 118899602) is (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](O)[C@H](C)C(=O)O)c(F)c4O3)cc2CN2CCCC2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is FPZBOWNXOUOSRA-JGXREDOWSA-N. The full InChI is InChI=1S/C30H32F2N2O5/c1-17(30(36)37)28(35)22-9-5-18-7-10-25(39-29(18)27(22)32)19-6-8-21(20(13-19)16-34-11-3-4-12-34)23-14-26(38-2)33-15-24(23)31/h5-6,8-9,13-15,17,25,28,35H,3-4,7,10-12,16H2,1-2H3,(H,36,37)/t17-,25-,28+/m0/s1.
What are the key properties of (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?
(2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 538.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S)-8-fluoro-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118899602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).