2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C30H25ClF2N4O4S — CID 166088402

IUPAC2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
SMILESCC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(Cl)s4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H25ClF2N4O4S/c1-30(2)15-40-14-25(30)37-24-10-16(28(38)39)3-5-23(24)35-27(37)11-17-9-21(33)19(12-20(17)32)22-7-8-34-29(36-22)41-13-18-4-6-26(31)42-18/h3-10,12,25H,11,13-15H2,1-2H3,(H,38,39)/t25-/m1/s1
InChIKeyXEERFEGVEPMKCF-RUZDIDTESA-N
MW611.07 g/mol
LogP6.95
Rot. Bonds8

About 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166088402) has the molecular formula C30H25ClF2N4O4S and a molecular weight of 611.07 g/mol. Its IUPAC name is 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
PubChem CID166088402
Molecular FormulaC30H25ClF2N4O4S
Molecular Weight611.07 g/mol
Exact Mass610.13
IUPAC Name2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
SMILESCC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(Cl)s4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H25ClF2N4O4S/c1-30(2)15-40-14-25(30)37-24-10-16(28(38)39)3-5-23(24)35-27(37)11-17-9-21(33)19(12-20(17)32)22-7-8-34-29(36-22)41-13-18-4-6-26(31)42-18/h3-10,12,25H,11,13-15H2,1-2H3,(H,38,39)/t25-/m1/s1
InChIKeyXEERFEGVEPMKCF-RUZDIDTESA-N
XLogP6.95
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166088402) is 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(Cl)s4)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The InChIKey is XEERFEGVEPMKCF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25ClF2N4O4S/c1-30(2)15-40-14-25(30)37-24-10-16(28(38)39)3-5-23(24)35-27(37)11-17-9-21(33)19(12-20(17)32)22-7-8-34-29(36-22)41-13-18-4-6-26(31)42-18/h3-10,12,25H,11,13-15H2,1-2H3,(H,38,39)/t25-/m1/s1.
What are the key properties of 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 611.07 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-chlorothiophen-2-yl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).