N-[3-[(11S)-8-ethyl-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

C27H26F3N5O3 — CID 129271576

IUPACN-[3-[(11S)-8-ethyl-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
SMILESCCN1C(=O)C[C@H]2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H26F3N5O3/c1-3-34-24(36)13-20-15-38-9-8-35(20)22-10-18(14-32-25(22)34)21-12-19(5-4-16(21)2)33-26(37)17-6-7-31-23(11-17)27(28,29)30/h4-7,10-12,14,20H,3,8-9,13,15H2,1-2H3,(H,33,37)/t20-/m0/s1
InChIKeyLVXBAQVWDPHRHW-FQEVSTJZSA-N
MW525.53 g/mol
LogP4.68
Rot. Bonds4

About N-[3-[(11S)-8-ethyl-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

N-[3-[(11S)-8-ethyl-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 129271576) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[3-[(11S)-8-ethyl-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 NameN-[3-[(11S)-8-ethyl-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 CID129271576
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN-[3-[(11S)-8-ethyl-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
SMILESCCN1C(=O)C[C@H]2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H26F3N5O3/c1-3-34-24(36)13-20-15-38-9-8-35(20)22-10-18(14-32-25(22)34)21-12-19(5-4-16(21)2)33-26(37)17-6-7-31-23(11-17)27(28,29)30/h4-7,10-12,14,20H,3,8-9,13,15H2,1-2H3,(H,33,37)/t20-/m0/s1
InChIKeyLVXBAQVWDPHRHW-FQEVSTJZSA-N
XLogP4.68
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(11S)-8-ethyl-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(11S)-8-ethyl-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 N-[3-[(11S)-8-ethyl-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 129271576) is N-[3-[(11S)-8-ethyl-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 N-[3-[(11S)-8-ethyl-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 N-[3-[(11S)-8-ethyl-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 CCN1C(=O)C[C@H]2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-[(11S)-8-ethyl-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 LVXBAQVWDPHRHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-3-34-24(36)13-20-15-38-9-8-35(20)22-10-18(14-32-25(22)34)21-12-19(5-4-16(21)2)33-26(37)17-6-7-31-23(11-17)27(28,29)30/h4-7,10-12,14,20H,3,8-9,13,15H2,1-2H3,(H,33,37)/t20-/m0/s1.
What are the key properties of N-[3-[(11S)-8-ethyl-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?
N-[3-[(11S)-8-ethyl-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 525.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(11S)-8-ethyl-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 129271576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).