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

C27H25F4N5O4 — CID 129271668

IUPAC3-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
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1CC(=O)N2CCO
InChIInChI=1S/C27H25F4N5O4/c1-15-2-3-17(34-26(39)19-4-5-32-24(23(19)28)27(29,30)31)11-20(15)16-10-21-25(33-13-16)36(6-8-37)22(38)12-18-14-40-9-7-35(18)21/h2-5,10-11,13,18,37H,6-9,12,14H2,1H3,(H,34,39)/t18-/m1/s1
InChIKeyGMBJLVKBVGWBOW-GOSISDBHSA-N
MW559.52 g/mol
LogP3.80
Rot. Bonds5

About 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

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 (PubChem CID 129271668) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID129271668
Molecular FormulaC27H25F4N5O4
Molecular Weight559.52 g/mol
Exact Mass559.18
IUPAC Name3-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
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1CC(=O)N2CCO
InChIInChI=1S/C27H25F4N5O4/c1-15-2-3-17(34-26(39)19-4-5-32-24(23(19)28)27(29,30)31)11-20(15)16-10-21-25(33-13-16)36(6-8-37)22(38)12-18-14-40-9-7-35(18)21/h2-5,10-11,13,18,37H,6-9,12,14H2,1H3,(H,34,39)/t18-/m1/s1
InChIKeyGMBJLVKBVGWBOW-GOSISDBHSA-N
XLogP3.80
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[3-[(4aR,6R)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272305
N-[3-[(4aR,6S)-6-methyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272376
N-[3-(6-amino-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271848
N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 129272310
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129271853
N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129248690
N-[3-[(4aS,6R)-5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 156758414
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)N1CCOC[C@H]1CC(=O)N2CCO.
What is the InChIKey of 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?
The InChIKey is GMBJLVKBVGWBOW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25F4N5O4/c1-15-2-3-17(34-26(39)19-4-5-32-24(23(19)28)27(29,30)31)11-20(15)16-10-21-25(33-13-16)36(6-8-37)22(38)12-18-14-40-9-7-35(18)21/h2-5,10-11,13,18,37H,6-9,12,14H2,1H3,(H,34,39)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129271668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).