2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C26H37F3N6O2 — CID 155347302

IUPAC2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)nn1C
InChIInChI=1S/C26H37F3N6O2/c1-17(26(27,28)29)37-25-9-6-20-11-14-35(15-12-22(20)32-25)13-10-19-4-7-21(8-5-19)31-24(36)16-23-30-18(2)34(3)33-23/h6,9,17,19,21H,4-5,7-8,10-16H2,1-3H3,(H,31,36)/t17-,19?,21?/m1/s1
InChIKeyUTQLQNQCKAXIAE-FQVISZRSSA-N
MW522.62 g/mol
LogP3.56
Rot. Bonds8

About 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 155347302) has the molecular formula C26H37F3N6O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID155347302
Molecular FormulaC26H37F3N6O2
Molecular Weight522.62 g/mol
Exact Mass522.29
IUPAC Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)nn1C
InChIInChI=1S/C26H37F3N6O2/c1-17(26(27,28)29)37-25-9-6-20-11-14-35(15-12-22(20)32-25)13-10-19-4-7-21(8-5-19)31-24(36)16-23-30-18(2)34(3)33-23/h6,9,17,19,21H,4-5,7-8,10-16H2,1-3H3,(H,31,36)/t17-,19?,21?/m1/s1
InChIKeyUTQLQNQCKAXIAE-FQVISZRSSA-N
XLogP3.56
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide with MolForge

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Related Compounds

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 138671499
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide
CID 155347565
2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671111
N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670386
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138671873
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 138671906
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one
CID 158614273
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138670727
2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
CID 148551113
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 155484067
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylimidazo[1,2-a]pyridine-5-carboxamide
CID 145451401
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 155347302) is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1nc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)nn1C.
What is the InChIKey of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is UTQLQNQCKAXIAE-FQVISZRSSA-N. The full InChI is InChI=1S/C26H37F3N6O2/c1-17(26(27,28)29)37-25-9-6-20-11-14-35(15-12-22(20)32-25)13-10-19-4-7-21(8-5-19)31-24(36)16-23-30-18(2)34(3)33-23/h6,9,17,19,21H,4-5,7-8,10-16H2,1-3H3,(H,31,36)/t17-,19?,21?/m1/s1.
What are the key properties of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 522.62 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 155347302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).