(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C21H18F3N7O — CID 118107299

IUPAC(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncnc1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)18-8-13(5-6-27-18)16-3-4-17-19(29-16)31(15-2-1-7-30(17)11-15)20(32)28-14-9-25-12-26-10-14/h3-6,8-10,12,15H,1-2,7,11H2,(H,28,32)/t15-/m0/s1
InChIKeyYVNRSPYCSRNOJA-HNNXBMFYSA-N
MW441.42 g/mol
LogP3.97
Rot. Bonds2

About (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107299) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118107299
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncnc1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)18-8-13(5-6-27-18)16-3-4-17-19(29-16)31(15-2-1-7-30(17)11-15)20(32)28-14-9-25-12-26-10-14/h3-6,8-10,12,15H,1-2,7,11H2,(H,28,32)/t15-/m0/s1
InChIKeyYVNRSPYCSRNOJA-HNNXBMFYSA-N
XLogP3.97
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyridin-2-yl)-pyrido[3,2-d]pyrimidin-4-yl]amine
CID 10151288
3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
(4-Trifluoromethyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-yl]-amine
CID 11154884
N-(4-tert-butylphenyl)-2-methyl-7-(3-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 11554008
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11750695
(R)-N-(pyridin-3-yl)-8-(4-(trifluoromethyl)phenyl)-5,6-dihydro-1,7-naphthyridine-7(8H)-carboxamide
CID 25234681
N-(4-fluorophenyl)-8-(4-(trifluoro methyl)phenyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 25234909
7-[3-(Trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)-pyridin-2-yl]-1,5-naphthyridin-4-amine
CID 46203540
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 46203864
N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 49863783

Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118107299) is (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncnc1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is YVNRSPYCSRNOJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)18-8-13(5-6-27-18)16-3-4-17-19(29-16)31(15-2-1-7-30(17)11-15)20(32)28-14-9-25-12-26-10-14/h3-6,8-10,12,15H,1-2,7,11H2,(H,28,32)/t15-/m0/s1.
What are the key properties of (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 441.42 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrimidin-5-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).