[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

C23H22F2N6O — CID 86949207

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H22F2N6O/c1-29-14-17(21(28-29)16-8-7-15(24)13-18(16)25)22(32)30-9-4-10-31(12-11-30)23-26-19-5-2-3-6-20(19)27-23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,27)
InChIKeyOSSJZZITGCOJRX-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.59
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 86949207) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID86949207
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H22F2N6O/c1-29-14-17(21(28-29)16-8-7-15(24)13-18(16)25)22(32)30-9-4-10-31(12-11-30)23-26-19-5-2-3-6-20(19)27-23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,27)
InChIKeyOSSJZZITGCOJRX-UHFFFAOYSA-N
XLogP3.59
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 86949117
4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86948321
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone
CID 86949275
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 86901638
2-[4-(2,5-difluorophenyl)piperazin-1-yl]-1H-benzimidazole
CID 133410828
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (CID 86949207) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is OSSJZZITGCOJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-29-14-17(21(28-29)16-8-7-15(24)13-18(16)25)22(32)30-9-4-10-31(12-11-30)23-26-19-5-2-3-6-20(19)27-23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,27).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 436.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 86949207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).