N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C19H20F3N5O3 — CID 145083892

IUPACN-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2.O=CNc1ccccn1
InChIInChI=1S/C13H14F3N3O2.C6H6N2O/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16;9-5-8-6-3-1-2-4-7-6/h2-3,8H,4-7H2,1H3;1-5H,(H,7,8,9)
InChIKeyMUFNCIAXYAHBPO-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.48
Rot. Bonds4

About N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 145083892) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound NameN-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
PubChem CID145083892
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC NameN-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2.O=CNc1ccccn1
InChIInChI=1S/C13H14F3N3O2.C6H6N2O/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16;9-5-8-6-3-1-2-4-7-6/h2-3,8H,4-7H2,1H3;1-5H,(H,7,8,9)
InChIKeyMUFNCIAXYAHBPO-UHFFFAOYSA-N
XLogP2.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate with MolForge

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Related Compounds

US9840501, Example 69
CID 118484368
US9840501, Example 68
CID 118484427
Methyl 5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 23728666
5-[[5-Fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 59774744
5-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)picolinic acid
CID 67117752
1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 68699245
ethyl 5-{[5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}pyridine-2-carboxylate
CID 68975122
methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate
CID 90321859
(9S)-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 118107182
(4S)-N5-(pyridin-2-yl)-N7-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-3,4-dihydro-1,4 methanopyrido[2,3-b][1,4]diazepine-5,7(2H)-dicarboxamide
CID 118107272
(4S)-N5-(pyridin-2-yl)-N7-(1,1,1-trifluoro-3-methoxypropan-2-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5,7(2H)-dicarboxamide
CID 118107339
6-methyl-N-(6-morpholin-2-yl-3-pyridinyl)-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 118484371

Frequently Asked Questions

What is the IUPAC name of N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 145083892) is N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is CN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2.O=CNc1ccccn1.
What is the InChIKey of N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The InChIKey is MUFNCIAXYAHBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2.C6H6N2O/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16;9-5-8-6-3-1-2-4-7-6/h2-3,8H,4-7H2,1H3;1-5H,(H,7,8,9).
What are the key properties of N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-2-ylformamide;2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 145083892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).