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

C35H41FN2O4 — CID 130289389

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOC1CCN(Cc2cc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)ccc2-c2cc(C)ncc2F)CC1
InChIInChI=1S/C35H41FN2O4/c1-21-16-30(31(36)19-37-21)29-10-8-25(17-27(29)20-38-14-12-28(41-3)13-15-38)32-11-9-23-4-7-26(18-33(23)42-32)34(24-5-6-24)22(2)35(39)40/h4,7-8,10,16-19,22,24,28,32,34H,5-6,9,11-15,20H2,1-3H3,(H,39,40)/t22-,32?,34-/m0/s1
InChIKeyCMKFHLUXCKKIGK-IBWNNYOTSA-N
MW572.72 g/mol
LogP7.09
Rot. Bonds9

About (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130289389) has the molecular formula C35H41FN2O4 and a molecular weight of 572.72 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130289389
Molecular FormulaC35H41FN2O4
Molecular Weight572.72 g/mol
Exact Mass572.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOC1CCN(Cc2cc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)ccc2-c2cc(C)ncc2F)CC1
InChIInChI=1S/C35H41FN2O4/c1-21-16-30(31(36)19-37-21)29-10-8-25(17-27(29)20-38-14-12-28(41-3)13-15-38)32-11-9-23-4-7-26(18-33(23)42-32)34(24-5-6-24)22(2)35(39)40/h4,7-8,10,16-19,22,24,28,32,34H,5-6,9,11-15,20H2,1-3H3,(H,39,40)/t22-,32?,34-/m0/s1
InChIKeyCMKFHLUXCKKIGK-IBWNNYOTSA-N
XLogP7.09
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130289389) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-[(4-methoxypiperidin-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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COC1CCN(Cc2cc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)ccc2-c2cc(C)ncc2F)CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is CMKFHLUXCKKIGK-IBWNNYOTSA-N. The full InChI is InChI=1S/C35H41FN2O4/c1-21-16-30(31(36)19-37-21)29-10-8-25(17-27(29)20-38-14-12-28(41-3)13-15-38)32-11-9-23-4-7-26(18-33(23)42-32)34(24-5-6-24)22(2)35(39)40/h4,7-8,10,16-19,22,24,28,32,34H,5-6,9,11-15,20H2,1-3H3,(H,39,40)/t22-,32?,34-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 572.72 g/mol, XLogP of 7.09, 9 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-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130289389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).