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

C28H28ClF3N6O4 — CID 121350761

IUPAC(9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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(OCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C28H28ClF3N6O4/c29-20-15-21-25(36-24(20)17-4-3-5-18(14-17)28(30,31)32)38(19-8-10-37(21)16-19)27(39)35-22-7-9-33-26(34-22)42-13-12-41-23-6-1-2-11-40-23/h3-5,7,9,14-15,19,23H,1-2,6,8,10-13,16H2,(H,33,34,35,39)/t19-,23?/m0/s1
InChIKeyADWMPUZDHVFXMR-HSTJUUNISA-N
MW605.02 g/mol
LogP5.76
Rot. Bonds7

About (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350761) has the molecular formula C28H28ClF3N6O4 and a molecular weight of 605.02 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350761
Molecular FormulaC28H28ClF3N6O4
Molecular Weight605.02 g/mol
Exact Mass604.18
IUPAC Name(9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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(OCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C28H28ClF3N6O4/c29-20-15-21-25(36-24(20)17-4-3-5-18(14-17)28(30,31)32)38(19-8-10-37(21)16-19)27(39)35-22-7-9-33-26(34-22)42-13-12-41-23-6-1-2-11-40-23/h3-5,7,9,14-15,19,23H,1-2,6,8,10-13,16H2,(H,33,34,35,39)/t19-,23?/m0/s1
InChIKeyADWMPUZDHVFXMR-HSTJUUNISA-N
XLogP5.76
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350761) is (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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(OCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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 ADWMPUZDHVFXMR-HSTJUUNISA-N. The full InChI is InChI=1S/C28H28ClF3N6O4/c29-20-15-21-25(36-24(20)17-4-3-5-18(14-17)28(30,31)32)38(19-8-10-37(21)16-19)27(39)35-22-7-9-33-26(34-22)42-13-12-41-23-6-1-2-11-40-23/h3-5,7,9,14-15,19,23H,1-2,6,8,10-13,16H2,(H,33,34,35,39)/t19-,23?/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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 605.02 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-[2-(oxan-2-yloxy)ethoxy]pyrimidin-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 121350761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).