2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid

C25H26FN5O5 — CID 175070643

IUPAC2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C2CCCCN2C(=O)O)nc1-c1ccc(C(=O)Nc2cc(C)c(F)cn2)cc1
InChIInChI=1S/C25H26FN5O5/c1-3-36-24(33)21-20(29-22(30-21)18-6-4-5-11-31(18)25(34)35)15-7-9-16(10-8-15)23(32)28-19-12-14(2)17(26)13-27-19/h7-10,12-13,18H,3-6,11H2,1-2H3,(H,29,30)(H,34,35)(H,27,28,32)
InChIKeyRRFWWAYVWWAUMO-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.55
Rot. Bonds6

About 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid

2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175070643) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID175070643
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C2CCCCN2C(=O)O)nc1-c1ccc(C(=O)Nc2cc(C)c(F)cn2)cc1
InChIInChI=1S/C25H26FN5O5/c1-3-36-24(33)21-20(29-22(30-21)18-6-4-5-11-31(18)25(34)35)15-7-9-16(10-8-15)23(32)28-19-12-14(2)17(26)13-27-19/h7-10,12-13,18H,3-6,11H2,1-2H3,(H,29,30)(H,34,35)(H,27,28,32)
InChIKeyRRFWWAYVWWAUMO-UHFFFAOYSA-N
XLogP4.55
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethoxycarbonyl-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175437737
(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175076116
2-[5-ethoxycarbonyl-4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175078385
tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
CID 155673934
tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 155307520
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138
2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
CID 175080899
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466
tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167654514
(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1-[(2,2,2-trifluoroacetyl)amino]imidazol-2-yl]piperidine-1-carboxylic acid
CID 175072643

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid (CID 175070643) is 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid is CCOC(=O)c1[nH]c(C2CCCCN2C(=O)O)nc1-c1ccc(C(=O)Nc2cc(C)c(F)cn2)cc1.
What is the InChIKey of 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is RRFWWAYVWWAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-3-36-24(33)21-20(29-22(30-21)18-6-4-5-11-31(18)25(34)35)15-7-9-16(10-8-15)23(32)28-19-12-14(2)17(26)13-27-19/h7-10,12-13,18H,3-6,11H2,1-2H3,(H,29,30)(H,34,35)(H,27,28,32).
What are the key properties of 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?
2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 495.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175070643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).