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

C25H34F3N5O2 — CID 155791899

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-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(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H34F3N5O2/c1-32-16-18(15-29-32)14-23(34)30-20-4-8-25(28,9-5-20)10-13-33-11-6-19-2-3-24(35-17-22(26)27)31-21(19)7-12-33/h2-3,15-16,20,22H,4-14,17H2,1H3,(H,30,34)
InChIKeyUZWFPAGPMDHLOW-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.26
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-(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-(1-methylpyrazol-4-yl)acetamide (PubChem CID 155791899) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 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-(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-(1-methylpyrazol-4-yl)acetamide
PubChem CID155791899
Molecular FormulaC25H34F3N5O2
Molecular Weight493.57 g/mol
Exact Mass493.27
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-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(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C25H34F3N5O2/c1-32-16-18(15-29-32)14-23(34)30-20-4-8-25(28,9-5-20)10-13-33-11-6-19-2-3-24(35-17-22(26)27)31-21(19)7-12-33/h2-3,15-16,20,22H,4-14,17H2,1H3,(H,30,34)
InChIKeyUZWFPAGPMDHLOW-UHFFFAOYSA-N
XLogP3.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.26
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-(1-methylpyrazol-4-yl)acetamide with MolForge

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Related Compounds

CID 53310987
CID 53310987
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670319
N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670387
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670655
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
2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
CID 138670790
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
CID 138671152
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671231
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671480

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-(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-(1-methylpyrazol-4-yl)acetamide (CID 155791899) is N-[4-[2-[2-(2,2-difluoroethoxy)-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-difluoroethoxy)-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-difluoroethoxy)-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(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]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is UZWFPAGPMDHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-32-16-18(15-29-32)14-23(34)30-20-4-8-25(28,9-5-20)10-13-33-11-6-19-2-3-24(35-17-22(26)27)31-21(19)7-12-33/h2-3,15-16,20,22H,4-14,17H2,1H3,(H,30,34).
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-(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-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 493.57 g/mol, XLogP of 3.26, 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-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155791899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).