N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide

C25H35F2N5O3 — CID 155347276

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide
SMILESCn1cc(OCC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H35F2N5O3/c1-31-15-21(14-28-31)34-17-24(33)29-20-5-2-18(3-6-20)8-11-32-12-9-19-4-7-25(35-16-23(26)27)30-22(19)10-13-32/h4,7,14-15,18,20,23H,2-3,5-6,8-13,16-17H2,1H3,(H,29,33)
InChIKeyXAEGPGYCBVFNJE-UHFFFAOYSA-N
MW491.58 g/mol
LogP3.00
Rot. Bonds10

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide (PubChem CID 155347276) has the molecular formula C25H35F2N5O3 and a molecular weight of 491.58 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]cyclohexyl]-2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)oxyacetamide
PubChem CID155347276
Molecular FormulaC25H35F2N5O3
Molecular Weight491.58 g/mol
Exact Mass491.27
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide
SMILESCn1cc(OCC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H35F2N5O3/c1-31-15-21(14-28-31)34-17-24(33)29-20-5-2-18(3-6-20)8-11-32-12-9-19-4-7-25(35-16-23(26)27)30-22(19)10-13-32/h4,7,14-15,18,20,23H,2-3,5-6,8-13,16-17H2,1H3,(H,29,33)
InChIKeyXAEGPGYCBVFNJE-UHFFFAOYSA-N
XLogP3.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.00
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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)oxyacetamide (CID 155347276) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)oxyacetamide is Cn1cc(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-(1-methylpyrazol-4-yl)oxyacetamide?
The InChIKey is XAEGPGYCBVFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O3/c1-31-15-21(14-28-31)34-17-24(33)29-20-5-2-18(3-6-20)8-11-32-12-9-19-4-7-25(35-16-23(26)27)30-22(19)10-13-32/h4,7,14-15,18,20,23H,2-3,5-6,8-13,16-17H2,1H3,(H,29,33).
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-(1-methylpyrazol-4-yl)oxyacetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)oxyacetamide has a molecular weight of 491.58 g/mol, XLogP of 3.00, 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-(1-methylpyrazol-4-yl)oxyacetamide is sourced from PubChem (CID 155347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).