(9S)-N-[4-(2-methyl-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

C25H20F3N7O2 — CID 121359601

IUPAC(9S)-N-[4-(2-methyl-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
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C25H20F3N7O2/c1-14-31-12-20(37-14)16-5-8-30-22(11-16)33-24(36)35-17-6-9-34(13-17)19-3-2-18(32-23(19)35)15-4-7-29-21(10-15)25(26,27)28/h2-5,7-8,10-12,17H,6,9,13H2,1H3,(H,30,33,36)/t17-/m0/s1
InChIKeyMSJHPTRWDZNCCY-KRWDZBQOSA-N
MW507.48 g/mol
LogP5.15
Rot. Bonds3

About (9S)-N-[4-(2-methyl-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-(2-methyl-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 121359601) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is (9S)-N-[4-(2-methyl-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-(2-methyl-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 CID121359601
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name(9S)-N-[4-(2-methyl-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
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C25H20F3N7O2/c1-14-31-12-20(37-14)16-5-8-30-22(11-16)33-24(36)35-17-6-9-34(13-17)19-3-2-18(32-23(19)35)15-4-7-29-21(10-15)25(26,27)28/h2-5,7-8,10-12,17H,6,9,13H2,1H3,(H,30,33,36)/t17-/m0/s1
InChIKeyMSJHPTRWDZNCCY-KRWDZBQOSA-N
XLogP5.15
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-(2-methyl-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-(2-methyl-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-(2-methyl-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 121359601) is (9S)-N-[4-(2-methyl-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-(2-methyl-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-(2-methyl-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 Cc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-N-[4-(2-methyl-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 MSJHPTRWDZNCCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-14-31-12-20(37-14)16-5-8-30-22(11-16)33-24(36)35-17-6-9-34(13-17)19-3-2-18(32-23(19)35)15-4-7-29-21(10-15)25(26,27)28/h2-5,7-8,10-12,17H,6,9,13H2,1H3,(H,30,33,36)/t17-/m0/s1.
What are the key properties of (9S)-N-[4-(2-methyl-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-(2-methyl-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 507.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2-methyl-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 121359601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).