N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide

C20H25F3N6O2 — CID 55682864

IUPACN,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N6O2/c1-14-16(12-25-29(14)17-6-5-15(11-24-17)20(21,22)23)19(31)28-8-4-7-27(9-10-28)13-18(30)26(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyBDWXCWCKEIMRTL-UHFFFAOYSA-N
MW438.45 g/mol
LogP1.83
Rot. Bonds4

About N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55682864) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55682864
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC NameN,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N6O2/c1-14-16(12-25-29(14)17-6-5-15(11-24-17)20(21,22)23)19(31)28-8-4-7-27(9-10-28)13-18(30)26(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyBDWXCWCKEIMRTL-UHFFFAOYSA-N
XLogP1.83
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579254
3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile
CID 56532460
N-methyl-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 43064110
[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532607
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 55604027
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010
N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122993
N-(5-methyl-1,2-oxazol-3-yl)-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 55519778

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 55682864) is N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide is Cc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is BDWXCWCKEIMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-14-16(12-25-29(14)17-6-5-15(11-24-17)20(21,22)23)19(31)28-8-4-7-27(9-10-28)13-18(30)26(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 438.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55682864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).