[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone

C35H37F2N9O2 — CID 166352272

IUPAC[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc2ncn(Cc3cn(Cc4cc(C5CCN(C(=O)c6cn(C(C)(C)C)nc6-c6ccc(F)cc6F)CC5)no4)nn3)c2cc1C
InChIInChI=1S/C35H37F2N9O2/c1-21-12-31-32(13-22(21)2)44(20-38-31)16-25-17-45(42-39-25)18-26-15-30(41-48-26)23-8-10-43(11-9-23)34(47)28-19-46(35(3,4)5)40-33(28)27-7-6-24(36)14-29(27)37/h6-7,12-15,17,19-20,23H,8-11,16,18H2,1-5H3
InChIKeyNSRWOSWGLKBNEF-UHFFFAOYSA-N
MW653.74 g/mol
LogP6.25
Rot. Bonds7

About [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone

[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone (PubChem CID 166352272) has the molecular formula C35H37F2N9O2 and a molecular weight of 653.74 g/mol. Its IUPAC name is [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone
PubChem CID166352272
Molecular FormulaC35H37F2N9O2
Molecular Weight653.74 g/mol
Exact Mass653.30
IUPAC Name[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc2ncn(Cc3cn(Cc4cc(C5CCN(C(=O)c6cn(C(C)(C)C)nc6-c6ccc(F)cc6F)CC5)no4)nn3)c2cc1C
InChIInChI=1S/C35H37F2N9O2/c1-21-12-31-32(13-22(21)2)44(20-38-31)16-25-17-45(42-39-25)18-26-15-30(41-48-26)23-8-10-43(11-9-23)34(47)28-19-46(35(3,4)5)40-33(28)27-7-6-24(36)14-29(27)37/h6-7,12-15,17,19-20,23H,8-11,16,18H2,1-5H3
InChIKeyNSRWOSWGLKBNEF-UHFFFAOYSA-N
XLogP6.25
TPSA112.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone (CID 166352272) is [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone is Cc1cc2ncn(Cc3cn(Cc4cc(C5CCN(C(=O)c6cn(C(C)(C)C)nc6-c6ccc(F)cc6F)CC5)no4)nn3)c2cc1C.
What is the InChIKey of [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is NSRWOSWGLKBNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N9O2/c1-21-12-31-32(13-22(21)2)44(20-38-31)16-25-17-45(42-39-25)18-26-15-30(41-48-26)23-8-10-43(11-9-23)34(47)28-19-46(35(3,4)5)40-33(28)27-7-6-24(36)14-29(27)37/h6-7,12-15,17,19-20,23H,8-11,16,18H2,1-5H3.
What are the key properties of [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone?
[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 653.74 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-[4-[5-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]-1,2-oxazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166352272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).