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

C34H39FN2O5 — CID 130293993

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](OC)C2)c(F)cn1
InChIInChI=1S/C34H39FN2O5/c1-20(34(38)39)33(22-5-6-22)24-7-4-21-9-11-30(42-31(21)15-24)23-8-10-27(28-16-32(41-3)36-17-29(28)35)25(14-23)18-37-13-12-26(19-37)40-2/h4,7-8,10,14-17,20,22,26,30,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,26+,30?,33-/m0/s1
InChIKeyNOTCUBOMQVSWOF-UZGVTXMGSA-N
MW574.69 g/mol
LogP6.40
Rot. Bonds10

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

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130293993) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130293993
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](OC)C2)c(F)cn1
InChIInChI=1S/C34H39FN2O5/c1-20(34(38)39)33(22-5-6-22)24-7-4-21-9-11-30(42-31(21)15-24)23-8-10-27(28-16-32(41-3)36-17-29(28)35)25(14-23)18-37-13-12-26(19-37)40-2/h4,7-8,10,14-17,20,22,26,30,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,26+,30?,33-/m0/s1
InChIKeyNOTCUBOMQVSWOF-UZGVTXMGSA-N
XLogP6.40
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130293993) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](OC)C2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is NOTCUBOMQVSWOF-UZGVTXMGSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-20(34(38)39)33(22-5-6-22)24-7-4-21-9-11-30(42-31(21)15-24)23-8-10-27(28-16-32(41-3)36-17-29(28)35)25(14-23)18-37-13-12-26(19-37)40-2/h4,7-8,10,14-17,20,22,26,30,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,26+,30?,33-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 574.69 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130293993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).