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

C30H29ClFN7O3 — CID 153374087

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(Cn2c(CN3CCC(c4ccnc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C30H29ClFN7O3/c1-37-14-23(34-18-37)15-39-27-12-20(29(40)41)3-5-26(27)35-28(39)16-38-10-7-19(8-11-38)25-6-9-33-30(36-25)42-17-21-2-4-22(31)13-24(21)32/h2-6,9,12-14,18-19H,7-8,10-11,15-17H2,1H3,(H,40,41)
InChIKeyMLOBZRUBOSZYAN-UHFFFAOYSA-N
MW590.06 g/mol
LogP5.06
Rot. Bonds9

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

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 153374087) has the molecular formula C30H29ClFN7O3 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID153374087
Molecular FormulaC30H29ClFN7O3
Molecular Weight590.06 g/mol
Exact Mass589.20
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCn1cnc(Cn2c(CN3CCC(c4ccnc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C30H29ClFN7O3/c1-37-14-23(34-18-37)15-39-27-12-20(29(40)41)3-5-26(27)35-28(39)16-38-10-7-19(8-11-38)25-6-9-33-30(36-25)42-17-21-2-4-22(31)13-24(21)32/h2-6,9,12-14,18-19H,7-8,10-11,15-17H2,1H3,(H,40,41)
InChIKeyMLOBZRUBOSZYAN-UHFFFAOYSA-N
XLogP5.06
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 55.06
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-[(1-methylimidazol-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-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 153374087) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-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-[(1-methylimidazol-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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cn1cnc(Cn2c(CN3CCC(c4ccnc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MLOBZRUBOSZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O3/c1-37-14-23(34-18-37)15-39-27-12-20(29(40)41)3-5-26(27)35-28(39)16-38-10-7-19(8-11-38)25-6-9-33-30(36-25)42-17-21-2-4-22(31)13-24(21)32/h2-6,9,12-14,18-19H,7-8,10-11,15-17H2,1H3,(H,40,41).
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-3-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 590.06 g/mol, XLogP of 5.06, 9 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-[(1-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 153374087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).