4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C22H17ClF3N5O — CID 121359202

IUPAC4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
InChIInChI=1S/C22H17ClF3N5O/c23-16-11-17-20(29-19(16)13-4-3-5-14(10-13)22(24,25)26)31(15-7-9-30(17)12-15)21(32)28-18-6-1-2-8-27-18/h1-6,8,10-11,15H,7,9,12H2,(H,27,28,32)
InChIKeyYJMQJTHCXUQUIO-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.45
Rot. Bonds2

About 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359202) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359202
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
InChIInChI=1S/C22H17ClF3N5O/c23-16-11-17-20(29-19(16)13-4-3-5-14(10-13)22(24,25)26)31(15-7-9-30(17)12-15)21(32)28-18-6-1-2-8-27-18/h1-6,8,10-11,15H,7,9,12H2,(H,27,28,32)
InChIKeyYJMQJTHCXUQUIO-UHFFFAOYSA-N
XLogP5.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359202) is 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.
What is the InChIKey of 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is YJMQJTHCXUQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c23-16-11-17-20(29-19(16)13-4-3-5-14(10-13)22(24,25)26)31(15-7-9-30(17)12-15)21(32)28-18-6-1-2-8-27-18/h1-6,8,10-11,15H,7,9,12H2,(H,27,28,32).
What are the key properties of 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).