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

C28H27F3N4O3 — CID 129248688

IUPACN-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)[C@@H]2COCC[C@@]2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H27F3N4O3/c1-4-35-24-21(27(3)8-10-38-15-22(27)26(35)37)11-18(14-33-24)20-13-19(6-5-16(20)2)34-25(36)17-7-9-32-23(12-17)28(29,30)31/h5-7,9,11-14,22H,4,8,10,15H2,1-3H3,(H,34,36)/t22-,27-/m0/s1
InChIKeyLJHQTJSJNDYFIQ-CUNXSJBXSA-N
MW524.54 g/mol
LogP5.38
Rot. Bonds4

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

N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248688) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248688
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)[C@@H]2COCC[C@@]2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H27F3N4O3/c1-4-35-24-21(27(3)8-10-38-15-22(27)26(35)37)11-18(14-33-24)20-13-19(6-5-16(20)2)34-25(36)17-7-9-32-23(12-17)28(29,30)31/h5-7,9,11-14,22H,4,8,10,15H2,1-3H3,(H,34,36)/t22-,27-/m0/s1
InChIKeyLJHQTJSJNDYFIQ-CUNXSJBXSA-N
XLogP5.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
2-tert-butyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296890
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
CID 86297889
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)pyridin-4-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456641
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)pyridin-4-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90461048
2-(difluoromethyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461060
2-(difluoromethyl)-N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 90461292
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 117609672
N-[4-methyl-3-(2-morpholin-4-yl-6-piperazin-1-ylpyridin-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117609720
2-(1,1-difluoropropyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 117609903
N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117610072
US10245267, Example 1137
CID 117610078

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248688) is N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C(=O)[C@@H]2COCC[C@@]2(C)c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LJHQTJSJNDYFIQ-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-4-35-24-21(27(3)8-10-38-15-22(27)26(35)37)11-18(14-33-24)20-13-19(6-5-16(20)2)34-25(36)17-7-9-32-23(12-17)28(29,30)31/h5-7,9,11-14,22H,4,8,10,15H2,1-3H3,(H,34,36)/t22-,27-/m0/s1.
What are the key properties of N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,10bR)-6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).