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

C35H39FN2O4 — CID 118899634

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C2CC2)C2CC2)c(F)cn1
InChIInChI=1S/C35H39FN2O4/c1-20(35(39)40)34(22-4-5-22)24-6-3-21-8-14-31(42-32(21)16-24)23-7-13-28(29-17-33(41-2)37-18-30(29)36)25(15-23)19-38(26-9-10-26)27-11-12-27/h3,6-7,13,15-18,20,22,26-27,31,34H,4-5,8-12,14,19H2,1-2H3,(H,39,40)/t20-,31?,34-/m0/s1
InChIKeySYWCVGYDVMTLPN-JCSLSBTFSA-N
MW570.71 g/mol
LogP7.30
Rot. Bonds11

About (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118899634) has the molecular formula C35H39FN2O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118899634
Molecular FormulaC35H39FN2O4
Molecular Weight570.71 g/mol
Exact Mass570.29
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C2CC2)C2CC2)c(F)cn1
InChIInChI=1S/C35H39FN2O4/c1-20(35(39)40)34(22-4-5-22)24-6-3-21-8-14-31(42-32(21)16-24)23-7-13-28(29-17-33(41-2)37-18-30(29)36)25(15-23)19-38(26-9-10-26)27-11-12-27/h3,6-7,13,15-18,20,22,26-27,31,34H,4-5,8-12,14,19H2,1-2H3,(H,39,40)/t20-,31?,34-/m0/s1
InChIKeySYWCVGYDVMTLPN-JCSLSBTFSA-N
XLogP7.30
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118899634) is (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)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)cc2CN(C2CC2)C2CC2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is SYWCVGYDVMTLPN-JCSLSBTFSA-N. The full InChI is InChI=1S/C35H39FN2O4/c1-20(35(39)40)34(22-4-5-22)24-6-3-21-8-14-31(42-32(21)16-24)23-7-13-28(29-17-33(41-2)37-18-30(29)36)25(15-23)19-38(26-9-10-26)27-11-12-27/h3,6-7,13,15-18,20,22,26-27,31,34H,4-5,8-12,14,19H2,1-2H3,(H,39,40)/t20-,31?,34-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 570.71 g/mol, XLogP of 7.30, 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-[(dicyclopropylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118899634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).