2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

C24H29F5N4O2S — CID 155791894

IUPAC2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1)c1cccnc1C(F)F
InChIInChI=1S/C24H29F5N4O2S/c25-21(26)20-17(2-1-10-30-20)22(34)31-16-5-3-15(4-6-16)7-11-33-12-8-18-19(9-13-33)36-23(32-18)35-14-24(27,28)29/h1-2,10,15-16,21H,3-9,11-14H2,(H,31,34)
InChIKeyPQSCNANWIFBYCN-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.20
Rot. Bonds8

About 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 155791894) has the molecular formula C24H29F5N4O2S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID155791894
Molecular FormulaC24H29F5N4O2S
Molecular Weight532.58 g/mol
Exact Mass532.19
IUPAC Name2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1)c1cccnc1C(F)F
InChIInChI=1S/C24H29F5N4O2S/c25-21(26)20-17(2-1-10-30-20)22(34)31-16-5-3-15(4-6-16)7-11-33-12-8-18-19(9-13-33)36-23(32-18)35-14-24(27,28)29/h1-2,10,15-16,21H,3-9,11-14H2,(H,31,34)
InChIKeyPQSCNANWIFBYCN-UHFFFAOYSA-N
XLogP5.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide with MolForge

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Related Compounds

(4-Methyl-1,3-thiazol-5-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56668893
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-3-carboxamide
CID 84507995
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 138670766
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 138670793
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671105
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 138671461
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
CID 138671636
2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
CID 153196628
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 155347217
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylpyridine-3-carboxamide
CID 155347384
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
CID 155347550
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methylpyrazolo[1,5-a]pyridine-4-carboxamide
CID 156058343

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (CID 155791894) is 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1)c1cccnc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is PQSCNANWIFBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5N4O2S/c25-21(26)20-17(2-1-10-30-20)22(34)31-16-5-3-15(4-6-16)7-11-33-12-8-18-19(9-13-33)36-23(32-18)35-14-24(27,28)29/h1-2,10,15-16,21H,3-9,11-14H2,(H,31,34).
What are the key properties of 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?
2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 155791894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).