(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H16ClF3N6O — CID 118969271

IUPAC(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16ClF3N6O/c22-15-2-1-12(9-14(15)21(23,24)25)16-3-4-17-19(28-16)31(13-5-8-30(17)11-13)20(32)29-18-10-26-6-7-27-18/h1-4,6-7,9-10,13H,5,8,11H2,(H,27,29,32)/t13-/m0/s1
InChIKeyRNVSKOCDKKILQD-ZDUSSCGKSA-N
MW460.85 g/mol
LogP4.84
Rot. Bonds2

About (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969271) has the molecular formula C21H16ClF3N6O and a molecular weight of 460.85 g/mol. Its IUPAC name is (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969271
Molecular FormulaC21H16ClF3N6O
Molecular Weight460.85 g/mol
Exact Mass460.10
IUPAC Name(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16ClF3N6O/c22-15-2-1-12(9-14(15)21(23,24)25)16-3-4-17-19(28-16)31(13-5-8-30(17)11-13)20(32)29-18-10-26-6-7-27-18/h1-4,6-7,9-10,13H,5,8,11H2,(H,27,29,32)/t13-/m0/s1
InChIKeyRNVSKOCDKKILQD-ZDUSSCGKSA-N
XLogP4.84
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969271) is (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RNVSKOCDKKILQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16ClF3N6O/c22-15-2-1-12(9-14(15)21(23,24)25)16-3-4-17-19(28-16)31(13-5-8-30(17)11-13)20(32)29-18-10-26-6-7-27-18/h1-4,6-7,9-10,13H,5,8,11H2,(H,27,29,32)/t13-/m0/s1.
What are the key properties of (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 460.85 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).