1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide

C27H35F3N4O3 — CID 138671093

IUPAC1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
SMILESCCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cccc1=O
InChIInChI=1S/C27H35F3N4O3/c1-2-34-23(4-3-5-25(34)35)26(36)31-21-9-6-19(7-10-21)12-15-33-16-13-20-8-11-24(32-22(20)14-17-33)37-18-27(28,29)30/h3-5,8,11,19,21H,2,6-7,9-10,12-18H2,1H3,(H,31,36)
InChIKeyMANJQFBEPDLLON-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.98
Rot. Bonds8

About 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide

1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 138671093) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
PubChem CID138671093
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide
SMILESCCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cccc1=O
InChIInChI=1S/C27H35F3N4O3/c1-2-34-23(4-3-5-25(34)35)26(36)31-21-9-6-19(7-10-21)12-15-33-16-13-20-8-11-24(32-22(20)14-17-33)37-18-27(28,29)30/h3-5,8,11,19,21H,2,6-7,9-10,12-18H2,1H3,(H,31,36)
InChIKeyMANJQFBEPDLLON-UHFFFAOYSA-N
XLogP3.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide (CID 138671093) is 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide is CCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cccc1=O.
What is the InChIKey of 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is MANJQFBEPDLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-2-34-23(4-3-5-25(34)35)26(36)31-21-9-6-19(7-10-21)12-15-33-16-13-20-8-11-24(32-22(20)14-17-33)37-18-27(28,29)30/h3-5,8,11,19,21H,2,6-7,9-10,12-18H2,1H3,(H,31,36).
What are the key properties of 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide?
1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 138671093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).