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

C25H22ClF3N6O3 — CID 121350565

IUPAC(9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H22ClF3N6O3/c26-18-11-19-22(33-21(18)14-2-1-3-15(10-14)25(27,28)29)35(16-5-8-34(19)12-16)24(36)32-20-4-7-30-23(31-20)38-17-6-9-37-13-17/h1-4,7,10-11,16-17H,5-6,8-9,12-13H2,(H,30,31,32,36)/t16-,17+/m0/s1
InChIKeyFFGSDMIKSUIPCR-DLBZAZTESA-N
MW546.94 g/mol
LogP5.01
Rot. Bonds4

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

(9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350565) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350565
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name(9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H22ClF3N6O3/c26-18-11-19-22(33-21(18)14-2-1-3-15(10-14)25(27,28)29)35(16-5-8-34(19)12-16)24(36)32-20-4-7-30-23(31-20)38-17-6-9-37-13-17/h1-4,7,10-11,16-17H,5-6,8-9,12-13H2,(H,30,31,32,36)/t16-,17+/m0/s1
InChIKeyFFGSDMIKSUIPCR-DLBZAZTESA-N
XLogP5.01
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide 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 (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-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 (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350565) is (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-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 (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-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 (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is FFGSDMIKSUIPCR-DLBZAZTESA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c26-18-11-19-22(33-21(18)14-2-1-3-15(10-14)25(27,28)29)35(16-5-8-34(19)12-16)24(36)32-20-4-7-30-23(31-20)38-17-6-9-37-13-17/h1-4,7,10-11,16-17H,5-6,8-9,12-13H2,(H,30,31,32,36)/t16-,17+/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-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 546.94 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-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 121350565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).