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)acetamide

C25H35F2N5O2 — CID 155791891

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)acetamide
SMILESCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-31-16-19(15-28-31)14-24(33)29-21-5-2-18(3-6-21)8-11-32-12-9-20-4-7-25(34-17-23(26)27)30-22(20)10-13-32/h4,7,15-16,18,21,23H,2-3,5-6,8-14,17H2,1H3,(H,29,33)
InChIKeyVXTINWNGKOZZIK-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.17
Rot. Bonds9

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)acetamide

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)acetamide (PubChem CID 155791891) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 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)acetamide.

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)acetamide
PubChem CID155791891
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
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)acetamide
SMILESCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H35F2N5O2/c1-31-16-19(15-28-31)14-24(33)29-21-5-2-18(3-6-21)8-11-32-12-9-20-4-7-25(34-17-23(26)27)30-22(20)10-13-32/h4,7,15-16,18,21,23H,2-3,5-6,8-14,17H2,1H3,(H,29,33)
InChIKeyVXTINWNGKOZZIK-UHFFFAOYSA-N
XLogP3.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.17
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]cyclohexyl]-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-difluoroethoxy)-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-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 155791891) 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)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]cyclohexyl]-2-(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]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=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)acetamide?
The InChIKey is VXTINWNGKOZZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-31-16-19(15-28-31)14-24(33)29-21-5-2-18(3-6-21)8-11-32-12-9-20-4-7-25(34-17-23(26)27)30-22(20)10-13-32/h4,7,15-16,18,21,23H,2-3,5-6,8-14,17H2,1H3,(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)acetamide?
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)acetamide has a molecular weight of 475.58 g/mol, XLogP of 3.17, 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]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155791891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).