N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide

C26H36F3N5O2 — CID 155791869

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H36F3N5O2/c1-25(27,28)18-36-24-4-3-20-7-12-34(13-8-22(20)32-24)14-11-26(29)9-5-21(6-10-26)31-23(35)15-19-16-30-33(2)17-19/h3-4,16-17,21H,5-15,18H2,1-2H3,(H,31,35)
InChIKeyULLCNVODUCDGBS-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 155791869) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID155791869
Molecular FormulaC26H36F3N5O2
Molecular Weight507.60 g/mol
Exact Mass507.28
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C26H36F3N5O2/c1-25(27,28)18-36-24-4-3-20-7-12-34(13-8-22(20)32-24)14-11-26(29)9-5-21(6-10-26)31-23(35)15-19-16-30-33(2)17-19/h3-4,16-17,21H,5-15,18H2,1-2H3,(H,31,35)
InChIKeyULLCNVODUCDGBS-UHFFFAOYSA-N
XLogP3.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 155791869) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is ULLCNVODUCDGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O2/c1-25(27,28)18-36-24-4-3-20-7-12-34(13-8-22(20)32-24)14-11-26(29)9-5-21(6-10-26)31-23(35)15-19-16-30-33(2)17-19/h3-4,16-17,21H,5-15,18H2,1-2H3,(H,31,35).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 507.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155791869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).