N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

C27H24F4N4O4 — CID 137361835

IUPACN-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)O[C@@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4F)ccc3C)cnc21
InChIInChI=1S/C27H24F4N4O4/c1-3-35-24-20(17-7-9-38-13-21(17)39-26(35)37)10-15(12-33-24)19-11-16(5-4-14(19)2)34-25(36)18-6-8-32-23(22(18)28)27(29,30)31/h4-6,8,10-12,17,21H,3,7,9,13H2,1-2H3,(H,34,36)/t17-,21-/m1/s1
InChIKeyBBMDBEIZYFHIGJ-DYESRHJHSA-N
MW544.51 g/mol
LogP5.71
Rot. Bonds4

About N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 137361835) has the molecular formula C27H24F4N4O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID137361835
Molecular FormulaC27H24F4N4O4
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC NameN-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)O[C@@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4F)ccc3C)cnc21
InChIInChI=1S/C27H24F4N4O4/c1-3-35-24-20(17-7-9-38-13-21(17)39-26(35)37)10-15(12-33-24)19-11-16(5-4-14(19)2)34-25(36)18-6-8-32-23(22(18)28)27(29,30)31/h4-6,8,10-12,17,21H,3,7,9,13H2,1-2H3,(H,34,36)/t17-,21-/m1/s1
InChIKeyBBMDBEIZYFHIGJ-DYESRHJHSA-N
XLogP5.71
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

N-[3-(10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271679
N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271941
3-fluoro-N-[3-[(11R)-8-(2-hydroxyethyl)-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271668
N-[3-[(10R,11R,15R)-8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272030
N-[3-(8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137361907
N-[5-(7-ethyl-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 139393813
N-[3-(4-ethyl-3-oxospiro[2a,8b-dihydro-2H-cyclobuta[c][1,8]naphthyridine-1,4'-oxane]-7-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(8-methyl-7-oxo-1,8-naphthyridin-3-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158120045
N-[5-[7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393861
N-[3-(6-ethyl-10b-methyl-5-oxo-1,2,4,4a-tetrahydropyrano[3,4-c][1,8]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129248836
N-[5-[(4aS,10bR)-6-(2,2-difluoroethyl)-5-oxo-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272321
2-(2-fluoropropan-2-yl)-3-methyl-N-[4-methyl-3-[(10S)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide
CID 129271702
2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 129271616

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (CID 137361835) is N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C(=O)O[C@@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4F)ccc3C)cnc21.
What is the InChIKey of N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is BBMDBEIZYFHIGJ-DYESRHJHSA-N. The full InChI is InChI=1S/C27H24F4N4O4/c1-3-35-24-20(17-7-9-38-13-21(17)39-26(35)37)10-15(12-33-24)19-11-16(5-4-14(19)2)34-25(36)18-6-8-32-23(22(18)28)27(29,30)31/h4-6,8,10-12,17,21H,3,7,9,13H2,1-2H3,(H,34,36)/t17-,21-/m1/s1.
What are the key properties of N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,7S)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 137361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).