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

C21H18F3N7O — CID 118107004

IUPAC(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15/h3-4,6-10,12,16H,1-2,5,11H2,(H,28,32)/t16-/m0/s1
InChIKeyQVWJOPCUWXJPTQ-INIZCTEOSA-N
MW441.42 g/mol
LogP3.97
Rot. Bonds2

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

(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107004) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is (9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118107004
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15/h3-4,6-10,12,16H,1-2,5,11H2,(H,28,32)/t16-/m0/s1
InChIKeyQVWJOPCUWXJPTQ-INIZCTEOSA-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-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118107004) is (9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QVWJOPCUWXJPTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)14-6-13(7-25-8-14)17-3-4-18-19(29-17)31(16-2-1-5-30(18)11-16)20(32)28-15-9-26-12-27-10-15/h3-4,6-10,12,16H,1-2,5,11H2,(H,28,32)/t16-/m0/s1.
What are the key properties of (9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrimidin-5-yl-5-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).