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

C27H26F3N5O4 — CID 139393861

IUPACN-[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
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)C1CCOCCC1C(=O)N2CCO
InChIInChI=1S/C27H26F3N5O4/c1-15-21(12-18(14-32-15)34-25(37)16-2-5-31-23(11-16)27(28,29)30)17-10-22-19-3-8-39-9-4-20(19)26(38)35(6-7-36)24(22)33-13-17/h2,5,10-14,19-20,36H,3-4,6-9H2,1H3,(H,34,37)
InChIKeyYDHVXYACEMSBAF-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.97
Rot. Bonds5

About 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

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 (PubChem CID 139393861) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139393861
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC NameN-[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
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)C1CCOCCC1C(=O)N2CCO
InChIInChI=1S/C27H26F3N5O4/c1-15-21(12-18(14-32-15)34-25(37)16-2-5-31-23(11-16)27(28,29)30)17-10-22-19-3-8-39-9-4-20(19)26(38)35(6-7-36)24(22)33-13-17/h2,5,10-14,19-20,36H,3-4,6-9H2,1H3,(H,34,37)
InChIKeyYDHVXYACEMSBAF-UHFFFAOYSA-N
XLogP3.97
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[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
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-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272319
N-[5-(7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a][1,5]naphthyridin-10-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393917
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
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-[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-[5-cyano-6-(2-oxo-1-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130405140
N-[5-[5-(3-fluorooxetan-3-yl)-6-methoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 134609346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)C1CCOCCC1C(=O)N2CCO.
What is the InChIKey of 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?
The InChIKey is YDHVXYACEMSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-15-21(12-18(14-32-15)34-25(37)16-2-5-31-23(11-16)27(28,29)30)17-10-22-19-3-8-39-9-4-20(19)26(38)35(6-7-36)24(22)33-13-17/h2,5,10-14,19-20,36H,3-4,6-9H2,1H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 541.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).