4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

C19H16F5N5O — CID 164599948

IUPAC4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)CC(C(=O)Nc2ccnc(C(F)(F)F)c2)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C19H16F5N5O/c1-18(2)6-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-7-26-29-8-12(15(20)21)28-16(29)14(11)18/h3-5,7-8,10,15H,6H2,1-2H3,(H,25,27,30)
InChIKeyMPBGVCHEZZQXEP-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.48
Rot. Bonds3

About 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (PubChem CID 164599948) has the molecular formula C19H16F5N5O and a molecular weight of 425.36 g/mol. Its IUPAC name is 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
PubChem CID164599948
Molecular FormulaC19H16F5N5O
Molecular Weight425.36 g/mol
Exact Mass425.13
IUPAC Name4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)CC(C(=O)Nc2ccnc(C(F)(F)F)c2)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C19H16F5N5O/c1-18(2)6-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-7-26-29-8-12(15(20)21)28-16(29)14(11)18/h3-5,7-8,10,15H,6H2,1-2H3,(H,25,27,30)
InChIKeyMPBGVCHEZZQXEP-UHFFFAOYSA-N
XLogP4.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (CID 164599948) is 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is CC1(C)CC(C(=O)Nc2ccnc(C(F)(F)F)c2)c2cnn3cc(C(F)F)nc3c21.
What is the InChIKey of 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The InChIKey is MPBGVCHEZZQXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O/c1-18(2)6-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-7-26-29-8-12(15(20)21)28-16(29)14(11)18/h3-5,7-8,10,15H,6H2,1-2H3,(H,25,27,30).
What are the key properties of 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide has a molecular weight of 425.36 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is sourced from PubChem (CID 164599948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).