1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide

C21H25F2N5O — CID 156584364

IUPAC1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nn1C(F)F
InChIInChI=1S/C21H25F2N5O/c1-14-9-17(25-28(14)20(22)23)19(29)24-18-15-10-26-7-8-27(11-15)13-21(18,12-26)16-5-3-2-4-6-16/h2-6,9,15,18,20H,7-8,10-13H2,1H3,(H,24,29)
InChIKeyVWXFTIBCORIDNE-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.88
Rot. Bonds4

About 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide

1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide (PubChem CID 156584364) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
PubChem CID156584364
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nn1C(F)F
InChIInChI=1S/C21H25F2N5O/c1-14-9-17(25-28(14)20(22)23)19(29)24-18-15-10-26-7-8-27(11-15)13-21(18,12-26)16-5-3-2-4-6-16/h2-6,9,15,18,20H,7-8,10-13H2,1H3,(H,24,29)
InChIKeyVWXFTIBCORIDNE-UHFFFAOYSA-N
XLogP1.88
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(difluoromethyl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 131892112
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131897357
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131937778

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide (CID 156584364) is 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide?
The InChIKey is VWXFTIBCORIDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-14-9-17(25-28(14)20(22)23)19(29)24-18-15-10-26-7-8-27(11-15)13-21(18,12-26)16-5-3-2-4-6-16/h2-6,9,15,18,20H,7-8,10-13H2,1H3,(H,24,29).
What are the key properties of 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide?
1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 156584364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).