5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

C25H25F4N7O2 — CID 175218361

IUPAC5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN1CCCCC1C2
InChIInChI=1S/C25H25F4N7O2/c1-38-19-11-13-9-15-5-2-3-8-36(15)12-14(13)10-18(19)31-24-33-23(21(22(30)37)34-35-24)32-20-16(25(27,28)29)6-4-7-17(20)26/h4,6-7,10-11,15H,2-3,5,8-9,12H2,1H3,(H2,30,37)(H2,31,32,33,35)
InChIKeyPFQCLXWVHSNWIR-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.53
Rot. Bonds6

About 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide

5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218361) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218361
Molecular FormulaC25H25F4N7O2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN1CCCCC1C2
InChIInChI=1S/C25H25F4N7O2/c1-38-19-11-13-9-15-5-2-3-8-36(15)12-14(13)10-18(19)31-24-33-23(21(22(30)37)34-35-24)32-20-16(25(27,28)29)6-4-7-17(20)26/h4,6-7,10-11,15H,2-3,5,8-9,12H2,1H3,(H2,30,37)(H2,31,32,33,35)
InChIKeyPFQCLXWVHSNWIR-UHFFFAOYSA-N
XLogP4.53
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218361) is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN1CCCCC1C2.
What is the InChIKey of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is PFQCLXWVHSNWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O2/c1-38-19-11-13-9-15-5-2-3-8-36(15)12-14(13)10-18(19)31-24-33-23(21(22(30)37)34-35-24)32-20-16(25(27,28)29)6-4-7-17(20)26/h4,6-7,10-11,15H,2-3,5,8-9,12H2,1H3,(H2,30,37)(H2,31,32,33,35).
What are the key properties of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide?
5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).