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

C25H33F4N5O2 — CID 138670740

IUPACN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H33F4N5O2/c1-33-16-18(15-30-33)14-22(35)31-20-4-8-24(26,9-5-20)10-13-34-11-6-19-2-3-23(32-21(19)7-12-34)36-17-25(27,28)29/h2-3,15-16,20H,4-14,17H2,1H3,(H,31,35)
InChIKeyXDIPGTFTRLCMJN-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.56
Rot. Bonds8

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

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 138670740) has the molecular formula C25H33F4N5O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID138670740
Molecular FormulaC25H33F4N5O2
Molecular Weight511.56 g/mol
Exact Mass511.26
IUPAC NameN-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H33F4N5O2/c1-33-16-18(15-30-33)14-22(35)31-20-4-8-24(26,9-5-20)10-13-34-11-6-19-2-3-23(32-21(19)7-12-34)36-17-25(27,28)29/h2-3,15-16,20H,4-14,17H2,1H3,(H,31,35)
InChIKeyXDIPGTFTRLCMJN-UHFFFAOYSA-N
XLogP3.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 138670740) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is XDIPGTFTRLCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N5O2/c1-33-16-18(15-30-33)14-22(35)31-20-4-8-24(26,9-5-20)10-13-34-11-6-19-2-3-23(32-21(19)7-12-34)36-17-25(27,28)29/h2-3,15-16,20H,4-14,17H2,1H3,(H,31,35).
What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 511.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 138670740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).