(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H45FN4O4 — CID 135206370

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H45FN4O4/c1-24-30(34(35(43)44)46-36(2,3)4)33(42-19-17-37(5,6)18-20-42)31(32(40-24)29-22-41(7)23-39-29)26-10-14-28(15-11-26)45-21-16-25-8-12-27(38)13-9-25/h8-15,22-23,34H,16-21H2,1-7H3,(H,43,44)/t34-/m0/s1
InChIKeyUTOIUUZTALHLBP-UMSFTDKQSA-N
MW628.79 g/mol
LogP7.79
Rot. Bonds10

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206370) has the molecular formula C37H45FN4O4 and a molecular weight of 628.79 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206370
Molecular FormulaC37H45FN4O4
Molecular Weight628.79 g/mol
Exact Mass628.34
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H45FN4O4/c1-24-30(34(35(43)44)46-36(2,3)4)33(42-19-17-37(5,6)18-20-42)31(32(40-24)29-22-41(7)23-39-29)26-10-14-28(15-11-26)45-21-16-25-8-12-27(38)13-9-25/h8-15,22-23,34H,16-21H2,1-7H3,(H,43,44)/t34-/m0/s1
InChIKeyUTOIUUZTALHLBP-UMSFTDKQSA-N
XLogP7.79
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 163359806
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(2-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 91827600
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(4-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 118307776
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-2-ethyl-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168296343
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(3-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 118307705
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[2-[2-(4-fluorophenyl)ethoxy]pyrimidin-5-yl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 118307714
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 118307813
(2S)-2-[(22S)-17-fluoro-4,22,28-trimethyl-5-[(propan-2-ylamino)methyl]-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118316370
(2S)-2-[(22S)-17-fluoro-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118316372
(2S)-2-[(22S)-17-fluoro-5-(2-hydroxypropan-2-yl)-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118316386
US10065953, Example 4
CID 118909572
US10138253, Example 1
CID 129909291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206370) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2cn(C)cn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UTOIUUZTALHLBP-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H45FN4O4/c1-24-30(34(35(43)44)46-36(2,3)4)33(42-19-17-37(5,6)18-20-42)31(32(40-24)29-22-41(7)23-39-29)26-10-14-28(15-11-26)45-21-16-25-8-12-27(38)13-9-25/h8-15,22-23,34H,16-21H2,1-7H3,(H,43,44)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 628.79 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(1-methylimidazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).