(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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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).