N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C26H36FN7O — CID 142620631

IUPACN-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCNCC3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C26H36FN7O/c1-33-21(11-12-29-33)26(35)32-23(18-7-5-3-2-4-6-8-18)25-30-20-10-9-19(22(27)24(20)31-25)17-34-15-13-28-14-16-34/h9-12,18,23,28H,2-8,13-17H2,1H3,(H,30,31)(H,32,35)
InChIKeyKJOXYCHQNWQKTL-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.67
Rot. Bonds6

About N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 142620631) has the molecular formula C26H36FN7O and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID142620631
Molecular FormulaC26H36FN7O
Molecular Weight481.62 g/mol
Exact Mass481.30
IUPAC NameN-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCNCC3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C26H36FN7O/c1-33-21(11-12-29-33)26(35)32-23(18-7-5-3-2-4-6-8-18)25-30-20-10-9-19(22(27)24(20)31-25)17-34-15-13-28-14-16-34/h9-12,18,23,28H,2-8,13-17H2,1H3,(H,30,31)(H,32,35)
InChIKeyKJOXYCHQNWQKTL-UHFFFAOYSA-N
XLogP3.67
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 142620631) is N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCNCC3)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is KJOXYCHQNWQKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O/c1-33-21(11-12-29-33)26(35)32-23(18-7-5-3-2-4-6-8-18)25-30-20-10-9-19(22(27)24(20)31-25)17-34-15-13-28-14-16-34/h9-12,18,23,28H,2-8,13-17H2,1H3,(H,30,31)(H,32,35).
What are the key properties of N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[4-fluoro-5-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142620631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).