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

C29H40FN7O2 — CID 142620614

IUPACN-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCN(C4COC4)CC3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C29H40FN7O2/c1-35-24(11-12-31-35)29(38)34-26(20-7-5-3-2-4-6-8-20)28-32-23-10-9-21(25(30)27(23)33-28)17-36-13-15-37(16-14-36)22-18-39-19-22/h9-12,20,22,26H,2-8,13-19H2,1H3,(H,32,33)(H,34,38)
InChIKeyLSTAREYLOKFKMW-UHFFFAOYSA-N
MW537.68 g/mol
LogP3.78
Rot. Bonds7

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

N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 142620614) has the molecular formula C29H40FN7O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID142620614
Molecular FormulaC29H40FN7O2
Molecular Weight537.68 g/mol
Exact Mass537.32
IUPAC NameN-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCN(C4COC4)CC3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C29H40FN7O2/c1-35-24(11-12-31-35)29(38)34-26(20-7-5-3-2-4-6-8-20)28-32-23-10-9-21(25(30)27(23)33-28)17-36-13-15-37(16-14-36)22-18-39-19-22/h9-12,20,22,26H,2-8,13-19H2,1H3,(H,32,33)(H,34,38)
InChIKeyLSTAREYLOKFKMW-UHFFFAOYSA-N
XLogP3.78
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 142620614) is N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(c1nc2c(F)c(CN3CCN(C4COC4)CC3)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is LSTAREYLOKFKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O2/c1-35-24(11-12-31-35)29(38)34-26(20-7-5-3-2-4-6-8-20)28-32-23-10-9-21(25(30)27(23)33-28)17-36-13-15-37(16-14-36)22-18-39-19-22/h9-12,20,22,26H,2-8,13-19H2,1H3,(H,32,33)(H,34,38).
What are the key properties of N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-1H-benzimidazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142620614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).