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

C33H39FN2O4 — CID 130294310

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F
InChIInChI=1S/C33H39FN2O4/c1-5-36(6-2)19-25-15-23(11-13-26(25)27-17-31(39-4)35-18-28(27)34)29-14-12-21-7-10-24(16-30(21)40-29)32(22-8-9-22)20(3)33(37)38/h7,10-11,13,15-18,20,22,29,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38)/t20-,29?,32-/m0/s1
InChIKeySUXUKTAIRGOQQH-KVUIOXPDSA-N
MW546.68 g/mol
LogP7.02
Rot. Bonds11

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

(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294310) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130294310
Molecular FormulaC33H39FN2O4
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F
InChIInChI=1S/C33H39FN2O4/c1-5-36(6-2)19-25-15-23(11-13-26(25)27-17-31(39-4)35-18-28(27)34)29-14-12-21-7-10-24(16-30(21)40-29)32(22-8-9-22)20(3)33(37)38/h7,10-11,13,15-18,20,22,29,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38)/t20-,29?,32-/m0/s1
InChIKeySUXUKTAIRGOQQH-KVUIOXPDSA-N
XLogP7.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)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-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294310) is (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(CC)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is SUXUKTAIRGOQQH-KVUIOXPDSA-N. The full InChI is InChI=1S/C33H39FN2O4/c1-5-36(6-2)19-25-15-23(11-13-26(25)27-17-31(39-4)35-18-28(27)34)29-14-12-21-7-10-24(16-30(21)40-29)32(22-8-9-22)20(3)33(37)38/h7,10-11,13,15-18,20,22,29,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38)/t20-,29?,32-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 546.68 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).