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

C34H39FN2O3 — CID 130288646

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](C)C2)c(F)cn1
InChIInChI=1S/C34H39FN2O3/c1-20-12-13-37(18-20)19-27-15-25(8-10-28(27)29-14-21(2)36-17-30(29)35)31-11-9-23-4-7-26(16-32(23)40-31)33(24-5-6-24)22(3)34(38)39/h4,7-8,10,14-17,20,22,24,31,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,22+,31?,33+/m1/s1
InChIKeyWQLTZDLLCLNSCJ-RZSFWRGGSA-N
MW542.70 g/mol
LogP7.32
Rot. Bonds8

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

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288646) has the molecular formula C34H39FN2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-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-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288646
Molecular FormulaC34H39FN2O3
Molecular Weight542.70 g/mol
Exact Mass542.29
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](C)C2)c(F)cn1
InChIInChI=1S/C34H39FN2O3/c1-20-12-13-37(18-20)19-27-15-25(8-10-28(27)29-14-21(2)36-17-30(29)35)31-11-9-23-4-7-26(16-32(23)40-31)33(24-5-6-24)22(3)34(38)39/h4,7-8,10,14-17,20,22,24,31,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,22+,31?,33+/m1/s1
InChIKeyWQLTZDLLCLNSCJ-RZSFWRGGSA-N
XLogP7.32
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-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-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288646) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-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-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-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-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@@H](C)C2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is WQLTZDLLCLNSCJ-RZSFWRGGSA-N. The full InChI is InChI=1S/C34H39FN2O3/c1-20-12-13-37(18-20)19-27-15-25(8-10-28(27)29-14-21(2)36-17-30(29)35)31-11-9-23-4-7-26(16-32(23)40-31)33(24-5-6-24)22(3)34(38)39/h4,7-8,10,14-17,20,22,24,31,33H,5-6,9,11-13,18-19H2,1-3H3,(H,38,39)/t20-,22+,31?,33+/m1/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 542.70 g/mol, XLogP of 7.32, 8 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-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).