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

C25H33F4N5O2 — CID 146965941

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)c1F
InChIInChI=1S/C25H33F4N5O2/c1-33-24(28)18(15-30-33)14-22(35)31-19-4-8-25(29,9-5-19)10-13-34-11-6-17-2-3-23(36-16-21(26)27)32-20(17)7-12-34/h2-3,15,19,21H,4-14,16H2,1H3,(H,31,35)
InChIKeyALMQVQFFGPSBDJ-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.40
Rot. Bonds9

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

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide (PubChem CID 146965941) has the molecular formula C25H33F4N5O2 and a molecular weight of 511.56 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-(5-fluoro-1-methylpyrazol-4-yl)acetamide.

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-(5-fluoro-1-methylpyrazol-4-yl)acetamide
PubChem CID146965941
Molecular FormulaC25H33F4N5O2
Molecular Weight511.56 g/mol
Exact Mass511.26
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)c1F
InChIInChI=1S/C25H33F4N5O2/c1-33-24(28)18(15-30-33)14-22(35)31-19-4-8-25(29,9-5-19)10-13-34-11-6-17-2-3-23(36-16-21(26)27)32-20(17)7-12-34/h2-3,15,19,21H,4-14,16H2,1H3,(H,31,35)
InChIKeyALMQVQFFGPSBDJ-UHFFFAOYSA-N
XLogP3.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-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-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide?
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-(5-fluoro-1-methylpyrazol-4-yl)acetamide (CID 146965941) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide.
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-(5-fluoro-1-methylpyrazol-4-yl)acetamide?
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-(5-fluoro-1-methylpyrazol-4-yl)acetamide is Cn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)c1F.
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-(5-fluoro-1-methylpyrazol-4-yl)acetamide?
The InChIKey is ALMQVQFFGPSBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N5O2/c1-33-24(28)18(15-30-33)14-22(35)31-19-4-8-25(29,9-5-19)10-13-34-11-6-17-2-3-23(36-16-21(26)27)32-20(17)7-12-34/h2-3,15,19,21H,4-14,16H2,1H3,(H,31,35).
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-(5-fluoro-1-methylpyrazol-4-yl)acetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide has a molecular weight of 511.56 g/mol, XLogP of 3.40, 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-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 146965941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).