N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H27F3N4O2 — CID 129272144

IUPACN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H27F3N4O2/c1-3-34-14-19-15-36-9-7-21(19)23-10-18(13-32-25(23)34)22-12-20(5-4-16(22)2)33-26(35)17-6-8-31-24(11-17)27(28,29)30/h4-6,8,10-13,19,21H,3,7,9,14-15H2,1-2H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyXRCLJEGLDSTECX-TZIWHRDSSA-N
MW496.53 g/mol
LogP5.68
Rot. Bonds4

About N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129272144) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129272144
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H27F3N4O2/c1-3-34-14-19-15-36-9-7-21(19)23-10-18(13-32-25(23)34)22-12-20(5-4-16(22)2)33-26(35)17-6-8-31-24(11-17)27(28,29)30/h4-6,8,10-13,19,21H,3,7,9,14-15H2,1-2H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyXRCLJEGLDSTECX-TZIWHRDSSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

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CID 90456369

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129272144) is N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is XRCLJEGLDSTECX-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-3-34-14-19-15-36-9-7-21(19)23-10-18(13-32-25(23)34)22-12-20(5-4-16(22)2)33-26(35)17-6-8-31-24(11-17)27(28,29)30/h4-6,8,10-13,19,21H,3,7,9,14-15H2,1-2H3,(H,33,35)/t19-,21-/m1/s1.
What are the key properties of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129272144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).