N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H27F3N6O4 — CID 139393929

IUPACN-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCCC1CC(=O)N2CCO
InChIInChI=1S/C27H27F3N6O4/c1-16-21(12-19(15-32-16)34-26(39)17-2-4-31-23(11-17)27(28,29)30)18-10-22-25(33-14-18)36(5-7-37)24(38)13-20-3-8-40-9-6-35(20)22/h2,4,10-12,14-15,20,37H,3,5-9,13H2,1H3,(H,34,39)
InChIKeyKYFVDNASOSNWHA-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.44
Rot. Bonds5

About N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 139393929) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID139393929
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC NameN-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCCC1CC(=O)N2CCO
InChIInChI=1S/C27H27F3N6O4/c1-16-21(12-19(15-32-16)34-26(39)17-2-4-31-23(11-17)27(28,29)30)18-10-22-25(33-14-18)36(5-7-37)24(38)13-20-3-8-40-9-6-35(20)22/h2,4,10-12,14-15,20,37H,3,5-9,13H2,1H3,(H,34,39)
InChIKeyKYFVDNASOSNWHA-UHFFFAOYSA-N
XLogP3.44
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 139393929) is N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCCC1CC(=O)N2CCO.
What is the InChIKey of N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is KYFVDNASOSNWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-16-21(12-19(15-32-16)34-26(39)17-2-4-31-23(11-17)27(28,29)30)18-10-22-25(33-14-18)36(5-7-37)24(38)13-20-3-8-40-9-6-35(20)22/h2,4,10-12,14-15,20,37H,3,5-9,13H2,1H3,(H,34,39).
What are the key properties of N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(2-hydroxyethyl)-9-oxo-14-oxa-1,6,8-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 139393929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).