[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol

C25H21F3N6O2 — CID 130436976

IUPAC[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
SMILESOC(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H21F3N6O2/c26-25(27,28)17-3-1-2-15(10-17)19-4-5-20-23(31-19)34(18-7-9-33(20)13-18)24(35)32-22-11-16(6-8-30-22)21-12-29-14-36-21/h1-6,8,10-12,14,18,24,35H,7,9,13H2,(H,30,32)/t18-,24?/m0/s1
InChIKeyYEABPCMYCKZCNY-VEXWJQHLSA-N
MW494.48 g/mol
LogP4.60
Rot. Bonds5

About [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol

[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol (PubChem CID 130436976) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol.

Molecular Properties

Compound Name[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
PubChem CID130436976
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
SMILESOC(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H21F3N6O2/c26-25(27,28)17-3-1-2-15(10-17)19-4-5-20-23(31-19)34(18-7-9-33(20)13-18)24(35)32-22-11-16(6-8-30-22)21-12-29-14-36-21/h1-6,8,10-12,14,18,24,35H,7,9,13H2,(H,30,32)/t18-,24?/m0/s1
InChIKeyYEABPCMYCKZCNY-VEXWJQHLSA-N
XLogP4.60
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The IUPAC name of [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol (CID 130436976) is [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol.
What is the SMILES notation for [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The canonical SMILES for [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol is OC(Nc1cc(-c2cnco2)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
The InChIKey is YEABPCMYCKZCNY-VEXWJQHLSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c26-25(27,28)17-3-1-2-15(10-17)19-4-5-20-23(31-19)34(18-7-9-33(20)13-18)24(35)32-22-11-16(6-8-30-22)21-12-29-14-36-21/h1-6,8,10-12,14,18,24,35H,7,9,13H2,(H,30,32)/t18-,24?/m0/s1.
What are the key properties of [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol?
[[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol has a molecular weight of 494.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(1,3-oxazol-5-yl)-2-pyridinyl]amino]-[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol is sourced from PubChem (CID 130436976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).