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

C26H35F2N5O3 — CID 155791864

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H35F2N5O3/c1-18-29-14-22(15-30-18)35-17-25(34)31-21-5-2-19(3-6-21)8-11-33-12-9-20-4-7-26(36-16-24(27)28)32-23(20)10-13-33/h4,7,14-15,19,21,24H,2-3,5-6,8-13,16-17H2,1H3,(H,31,34)
InChIKeyWELSMEFKUXDCLH-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.37
Rot. Bonds10

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (PubChem CID 155791864) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 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]cyclohexyl]-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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
PubChem CID155791864
Molecular FormulaC26H35F2N5O3
Molecular Weight503.59 g/mol
Exact Mass503.27
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide
SMILESCc1ncc(OCC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H35F2N5O3/c1-18-29-14-22(15-30-18)35-17-25(34)31-21-5-2-19(3-6-21)8-11-33-12-9-20-4-7-26(36-16-24(27)28)32-23(20)10-13-33/h4,7,14-15,19,21,24H,2-3,5-6,8-13,16-17H2,1H3,(H,31,34)
InChIKeyWELSMEFKUXDCLH-UHFFFAOYSA-N
XLogP3.37
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.37
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]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide (CID 155791864) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is Cc1ncc(OCC(=O)NC2CCC(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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide?
The InChIKey is WELSMEFKUXDCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-18-29-14-22(15-30-18)35-17-25(34)31-21-5-2-19(3-6-21)8-11-33-12-9-20-4-7-26(36-16-24(27)28)32-23(20)10-13-33/h4,7,14-15,19,21,24H,2-3,5-6,8-13,16-17H2,1H3,(H,31,34).
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]cyclohexyl]-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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide has a molecular weight of 503.59 g/mol, XLogP of 3.37, 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]cyclohexyl]-2-(2-methylpyrimidin-5-yl)oxyacetamide is sourced from PubChem (CID 155791864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).