N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide

C26H34F3N5O3 — CID 155791931

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H34F3N5O3/c1-18-30-14-21(15-31-18)36-17-24(35)32-20-4-8-26(29,9-5-20)10-13-34-11-6-19-2-3-25(37-16-23(27)28)33-22(19)7-12-34/h2-3,14-15,20,23H,4-13,16-17H2,1H3,(H,32,35)
InChIKeyMPKOEBIUVHSEOH-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.46
Rot. Bonds10

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (PubChem CID 155791931) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
PubChem CID155791931
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H34F3N5O3/c1-18-30-14-21(15-31-18)36-17-24(35)32-20-4-8-26(29,9-5-20)10-13-34-11-6-19-2-3-25(37-16-23(27)28)33-22(19)7-12-34/h2-3,14-15,20,23H,4-13,16-17H2,1H3,(H,32,35)
InChIKeyMPKOEBIUVHSEOH-UHFFFAOYSA-N
XLogP3.46
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (CID 155791931) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is Cc1ncc(OCC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The InChIKey is MPKOEBIUVHSEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-18-30-14-21(15-31-18)36-17-24(35)32-20-4-8-26(29,9-5-20)10-13-34-11-6-19-2-3-25(37-16-23(27)28)33-22(19)7-12-34/h2-3,14-15,20,23H,4-13,16-17H2,1H3,(H,32,35).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide has a molecular weight of 521.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is sourced from PubChem (CID 155791931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).