(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid

C25H31FN2O5 — CID 134465744

IUPAC(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1cc(C2(OC)CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c(F)cn1
InChIInChI=1S/C25H31FN2O5/c1-31-22-13-20(21(26)14-28-22)25(32-2)8-5-16(6-9-25)15-33-23-11-18(7-10-27-23)19(12-24(29)30)17-3-4-17/h7,10-11,13-14,16-17,19H,3-6,8-9,12,15H2,1-2H3,(H,29,30)/t16?,19-,25?/m0/s1
InChIKeyPZFKXIBSYLKCEY-RLPAFRLCSA-N
MW458.53 g/mol
LogP4.70
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid

(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 134465744) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID134465744
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1cc(C2(OC)CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c(F)cn1
InChIInChI=1S/C25H31FN2O5/c1-31-22-13-20(21(26)14-28-22)25(32-2)8-5-16(6-9-25)15-33-23-11-18(7-10-27-23)19(12-24(29)30)17-3-4-17/h7,10-11,13-14,16-17,19H,3-6,8-9,12,15H2,1-2H3,(H,29,30)/t16?,19-,25?/m0/s1
InChIKeyPZFKXIBSYLKCEY-RLPAFRLCSA-N
XLogP4.70
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 134465907
(3S)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid;(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 158870116
3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 146316732
[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methanol
CID 134465991
methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate
CID 146316697
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294791
3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337248
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337292
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905054
ethyl 3-cyclopropyl-3-[2-[[1-[2-methoxy-5-(2,2,3,3,3-pentafluoropropylamino)-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
CID 174989546
ethyl (3S)-3-cyclopropyl-3-[2-[[1-(2-methoxy-5-nitro-4-pyridinyl)piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
CID 142441503
(3S)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642375

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid (CID 134465744) is (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid is COc1cc(C2(OC)CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is PZFKXIBSYLKCEY-RLPAFRLCSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-31-22-13-20(21(26)14-28-22)25(32-2)8-5-16(6-9-25)15-33-23-11-18(7-10-27-23)19(12-24(29)30)17-3-4-17/h7,10-11,13-14,16-17,19H,3-6,8-9,12,15H2,1-2H3,(H,29,30)/t16?,19-,25?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 458.53 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexyl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 134465744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).