N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C33H41F4N7O4S — CID 138551370

IUPACN-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESCS(C)(C)CCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN3CCOCC3C2)cn1
InChIInChI=1S/C33H41F4N7O4S/c1-49(2,3)13-12-48-30-15-26(33(35,36)37)25(19-38-30)31(45)41-28-14-24(22-17-39-32(40-18-22)43-7-9-46-10-8-43)27(34)16-29(28)44-5-4-42-6-11-47-21-23(42)20-44/h14-19,23H,4-13,20-21H2,1-3H3,(H,41,45)
InChIKeyYTZRCZXOTBIAMK-UHFFFAOYSA-N
MW707.80 g/mol
LogP4.38
Rot. Bonds9

About N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551370) has the molecular formula C33H41F4N7O4S and a molecular weight of 707.80 g/mol. Its IUPAC name is N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138551370
Molecular FormulaC33H41F4N7O4S
Molecular Weight707.80 g/mol
Exact Mass707.29
IUPAC NameN-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESCS(C)(C)CCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN3CCOCC3C2)cn1
InChIInChI=1S/C33H41F4N7O4S/c1-49(2,3)13-12-48-30-15-26(33(35,36)37)25(19-38-30)31(45)41-28-14-24(22-17-39-32(40-18-22)43-7-9-46-10-8-43)27(34)16-29(28)44-5-4-42-6-11-47-21-23(42)20-44/h14-19,23H,4-13,20-21H2,1-3H3,(H,41,45)
InChIKeyYTZRCZXOTBIAMK-UHFFFAOYSA-N
XLogP4.38
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551370) is N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is CS(C)(C)CCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN3CCOCC3C2)cn1.
What is the InChIKey of N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is YTZRCZXOTBIAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N7O4S/c1-49(2,3)13-12-48-30-15-26(33(35,36)37)25(19-38-30)31(45)41-28-14-24(22-17-39-32(40-18-22)43-7-9-46-10-8-43)27(34)16-29(28)44-5-4-42-6-11-47-21-23(42)20-44/h14-19,23H,4-13,20-21H2,1-3H3,(H,41,45).
What are the key properties of N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 707.80 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).