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

C24H18F3N7O2 — CID 121359740

IUPAC(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N7O2/c25-24(26,27)20-9-14(3-6-29-20)17-1-2-18-22(31-17)34(16-5-8-33(18)12-16)23(35)32-21-10-15(4-7-30-21)19-11-28-13-36-19/h1-4,6-7,9-11,13,16H,5,8,12H2,(H,30,32,35)/t16-/m0/s1
InChIKeyWCPCDOUCSHFCNL-INIZCTEOSA-N
MW493.45 g/mol
LogP4.84
Rot. Bonds3

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

(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359740) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359740
Molecular FormulaC24H18F3N7O2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N7O2/c25-24(26,27)20-9-14(3-6-29-20)17-1-2-18-22(31-17)34(16-5-8-33(18)12-16)23(35)32-21-10-15(4-7-30-21)19-11-28-13-36-19/h1-4,6-7,9-11,13,16H,5,8,12H2,(H,30,32,35)/t16-/m0/s1
InChIKeyWCPCDOUCSHFCNL-INIZCTEOSA-N
XLogP4.84
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359740) is (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WCPCDOUCSHFCNL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c25-24(26,27)20-9-14(3-6-29-20)17-1-2-18-22(31-17)34(16-5-8-33(18)12-16)23(35)32-21-10-15(4-7-30-21)19-11-28-13-36-19/h1-4,6-7,9-11,13,16H,5,8,12H2,(H,30,32,35)/t16-/m0/s1.
What are the key properties of (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).