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

C31H31ClFN7O3 — CID 159213613

IUPAC2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CC2CCN(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H31ClFN7O3/c1-2-38-19-34-16-24(38)17-40-27-14-21(30(41)42)4-6-26(27)36-29(40)13-20-8-11-39(12-9-20)28-7-10-35-31(37-28)43-18-22-3-5-23(32)15-25(22)33/h3-7,10,14-16,19-20H,2,8-9,11-13,17-18H2,1H3,(H,41,42)
InChIKeyKQUMYUSKFHHXOV-UHFFFAOYSA-N
MW604.09 g/mol
LogP5.62
Rot. Bonds10

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

2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 159213613) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID159213613
Molecular FormulaC31H31ClFN7O3
Molecular Weight604.09 g/mol
Exact Mass603.22
IUPAC Name2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CC2CCN(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C31H31ClFN7O3/c1-2-38-19-34-16-24(38)17-40-27-14-21(30(41)42)4-6-26(27)36-29(40)13-20-8-11-39(12-9-20)28-7-10-35-31(37-28)43-18-22-3-5-23(32)15-25(22)33/h3-7,10,14-16,19-20H,2,8-9,11-13,17-18H2,1H3,(H,41,42)
InChIKeyKQUMYUSKFHHXOV-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 159213613) is 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CC2CCN(c3ccnc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is KQUMYUSKFHHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-2-38-19-34-16-24(38)17-40-27-14-21(30(41)42)4-6-26(27)36-29(40)13-20-8-11-39(12-9-20)28-7-10-35-31(37-28)43-18-22-3-5-23(32)15-25(22)33/h3-7,10,14-16,19-20H,2,8-9,11-13,17-18H2,1H3,(H,41,42).
What are the key properties of 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 604.09 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-4-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159213613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).