(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride

C30H34ClFN2O4 — CID 118864994

IUPAC(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride
SMILESCOc1cc(-c2ccc([C@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2[C@H](C)N)c(F)cn1.Cl
InChIInChI=1S/C30H33FN2O4.ClH/c1-16(30(34)35)29(19-5-6-19)21-7-4-18-9-11-26(37-27(18)13-21)20-8-10-22(23(12-20)17(2)32)24-14-28(36-3)33-15-25(24)31;/h4,7-8,10,12-17,19,26,29H,5-6,9,11,32H2,1-3H3,(H,34,35);1H/t16-,17-,26+,29-;/m0./s1
InChIKeyYPRWPKIDQAFMOM-CJWCTQRJSA-N
MW541.06 g/mol
LogP6.62
Rot. Bonds8

About (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride

(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride (PubChem CID 118864994) has the molecular formula C30H34ClFN2O4 and a molecular weight of 541.06 g/mol. Its IUPAC name is (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride
PubChem CID118864994
Molecular FormulaC30H34ClFN2O4
Molecular Weight541.06 g/mol
Exact Mass540.22
IUPAC Name(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride
SMILESCOc1cc(-c2ccc([C@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2[C@H](C)N)c(F)cn1.Cl
InChIInChI=1S/C30H33FN2O4.ClH/c1-16(30(34)35)29(19-5-6-19)21-7-4-18-9-11-26(37-27(18)13-21)20-8-10-22(23(12-20)17(2)32)24-14-28(36-3)33-15-25(24)31;/h4,7-8,10,12-17,19,26,29H,5-6,9,11,32H2,1-3H3,(H,34,35);1H/t16-,17-,26+,29-;/m0./s1
InChIKeyYPRWPKIDQAFMOM-CJWCTQRJSA-N
XLogP6.62
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride (CID 118864994) is (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride is COc1cc(-c2ccc([C@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2[C@H](C)N)c(F)cn1.Cl.
What is the InChIKey of (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride?
The InChIKey is YPRWPKIDQAFMOM-CJWCTQRJSA-N. The full InChI is InChI=1S/C30H33FN2O4.ClH/c1-16(30(34)35)29(19-5-6-19)21-7-4-18-9-11-26(37-27(18)13-21)20-8-10-22(23(12-20)17(2)32)24-14-28(36-3)33-15-25(24)31;/h4,7-8,10,12-17,19,26,29H,5-6,9,11,32H2,1-3H3,(H,34,35);1H/t16-,17-,26+,29-;/m0./s1.
What are the key properties of (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride?
(2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride has a molecular weight of 541.06 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R)-2-[3-[(1S)-1-aminoethyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 118864994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).