2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H31ClFN7O3 — CID 153374102

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H31ClFN7O3/c1-2-39-19-34-15-24(39)16-40-28-13-21(30(41)42)4-6-27(28)36-29(40)17-38-11-8-20(9-12-38)26-7-10-35-31(37-26)43-18-22-3-5-23(32)14-25(22)33/h3-7,10,13-15,19-20H,2,8-9,11-12,16-18H2,1H3,(H,41,42)
InChIKeyWAXVOKJUVBTNPB-UHFFFAOYSA-N
MW604.09 g/mol
LogP5.54
Rot. Bonds10

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 153374102) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID153374102
Molecular FormulaC31H31ClFN7O3
Molecular Weight604.09 g/mol
Exact Mass603.22
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCC(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H31ClFN7O3/c1-2-39-19-34-15-24(39)16-40-28-13-21(30(41)42)4-6-27(28)36-29(40)17-38-11-8-20(9-12-38)26-7-10-35-31(37-26)43-18-22-3-5-23(32)14-25(22)33/h3-7,10,13-15,19-20H,2,8-9,11-12,16-18H2,1H3,(H,41,42)
InChIKeyWAXVOKJUVBTNPB-UHFFFAOYSA-N
XLogP5.54
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.09
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 153374102) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is WAXVOKJUVBTNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-2-39-19-34-15-24(39)16-40-28-13-21(30(41)42)4-6-27(28)36-29(40)17-38-11-8-20(9-12-38)26-7-10-35-31(37-26)43-18-22-3-5-23(32)14-25(22)33/h3-7,10,13-15,19-20H,2,8-9,11-12,16-18H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 604.09 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 153374102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).