5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid

C26H32FN5O4 — CID 155315465

IUPAC5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
SMILESCc1ncc(-c2ccc3[nH]c(C(NC(=O)OC(C)(C)C)C4CCC(C)CC4)nc3c2F)c(C(=O)O)n1
InChIInChI=1S/C26H32FN5O4/c1-13-6-8-15(9-7-13)20(32-25(35)36-26(3,4)5)23-30-18-11-10-16(19(27)22(18)31-23)17-12-28-14(2)29-21(17)24(33)34/h10-13,15,20H,6-9H2,1-5H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyVBSARLMXNZVQMU-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.56
Rot. Bonds5

About 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid

5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid (PubChem CID 155315465) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
PubChem CID155315465
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
SMILESCc1ncc(-c2ccc3[nH]c(C(NC(=O)OC(C)(C)C)C4CCC(C)CC4)nc3c2F)c(C(=O)O)n1
InChIInChI=1S/C26H32FN5O4/c1-13-6-8-15(9-7-13)20(32-25(35)36-26(3,4)5)23-30-18-11-10-16(19(27)22(18)31-23)17-12-28-14(2)29-21(17)24(33)34/h10-13,15,20H,6-9H2,1-5H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyVBSARLMXNZVQMU-UHFFFAOYSA-N
XLogP5.56
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid (CID 155315465) is 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid is Cc1ncc(-c2ccc3[nH]c(C(NC(=O)OC(C)(C)C)C4CCC(C)CC4)nc3c2F)c(C(=O)O)n1.
What is the InChIKey of 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid?
The InChIKey is VBSARLMXNZVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-13-6-8-15(9-7-13)20(32-25(35)36-26(3,4)5)23-30-18-11-10-16(19(27)22(18)31-23)17-12-28-14(2)29-21(17)24(33)34/h10-13,15,20H,6-9H2,1-5H3,(H,30,31)(H,32,35)(H,33,34).
What are the key properties of 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid?
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 155315465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).