3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide

C36H45F3N6O4 — CID 118256032

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CN(CC(F)(F)F)CC3)c1C)C1CCOCC1
InChIInChI=1S/C36H45F3N6O4/c1-4-45(27-8-13-48-14-9-27)32-18-26(25-5-6-33(40-19-25)44-11-15-49-16-12-44)17-29(23(32)2)34(46)41-20-30-28-7-10-43(22-36(37,38)39)21-31(28)24(3)42-35(30)47/h5-6,17-19,27H,4,7-16,20-22H2,1-3H3,(H,41,46)(H,42,47)
InChIKeyKROUFTQZLRHZGF-UHFFFAOYSA-N
MW682.79 g/mol
LogP4.75
Rot. Bonds9

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide (PubChem CID 118256032) has the molecular formula C36H45F3N6O4 and a molecular weight of 682.79 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
PubChem CID118256032
Molecular FormulaC36H45F3N6O4
Molecular Weight682.79 g/mol
Exact Mass682.35
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
SMILESCCN(c1cc(-c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CN(CC(F)(F)F)CC3)c1C)C1CCOCC1
InChIInChI=1S/C36H45F3N6O4/c1-4-45(27-8-13-48-14-9-27)32-18-26(25-5-6-33(40-19-25)44-11-15-49-16-12-44)17-29(23(32)2)34(46)41-20-30-28-7-10-43(22-36(37,38)39)21-31(28)24(3)42-35(30)47/h5-6,17-19,27H,4,7-16,20-22H2,1-3H3,(H,41,46)(H,42,47)
InChIKeyKROUFTQZLRHZGF-UHFFFAOYSA-N
XLogP4.75
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.79
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide (CID 118256032) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide is CCN(c1cc(-c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CN(CC(F)(F)F)CC3)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?
The InChIKey is KROUFTQZLRHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N6O4/c1-4-45(27-8-13-48-14-9-27)32-18-26(25-5-6-33(40-19-25)44-11-15-49-16-12-44)17-29(23(32)2)34(46)41-20-30-28-7-10-43(22-36(37,38)39)21-31(28)24(3)42-35(30)47/h5-6,17-19,27H,4,7-16,20-22H2,1-3H3,(H,41,46)(H,42,47).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide has a molecular weight of 682.79 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(2,2,2-trifluoroethyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 118256032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).