N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide

C25H32F4N4O3S — CID 147232577

IUPACN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
SMILESCn1c(C(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)cccc1=O
InChIInChI=1S/C25H32F4N4O3S/c1-32-19(3-2-4-21(32)34)22(35)30-17-5-9-24(26,10-6-17)11-15-33-13-7-18-20(8-14-33)37-23(31-18)36-16-12-25(27,28)29/h2-4,17H,5-16H2,1H3,(H,30,35)
InChIKeyCJEXMSYACHFNMR-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.04
Rot. Bonds8

About N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide

N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide (PubChem CID 147232577) has the molecular formula C25H32F4N4O3S and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
PubChem CID147232577
Molecular FormulaC25H32F4N4O3S
Molecular Weight544.62 g/mol
Exact Mass544.21
IUPAC NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
SMILESCn1c(C(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)cccc1=O
InChIInChI=1S/C25H32F4N4O3S/c1-32-19(3-2-4-21(32)34)22(35)30-17-5-9-24(26,10-6-17)11-15-33-13-7-18-20(8-14-33)37-23(31-18)36-16-12-25(27,28)29/h2-4,17H,5-16H2,1H3,(H,30,35)
InChIKeyCJEXMSYACHFNMR-UHFFFAOYSA-N
XLogP4.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide (CID 147232577) is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide is Cn1c(C(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)cccc1=O.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?
The InChIKey is CJEXMSYACHFNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4O3S/c1-32-19(3-2-4-21(32)34)22(35)30-17-5-9-24(26,10-6-17)11-15-33-13-7-18-20(8-14-33)37-23(31-18)36-16-12-25(27,28)29/h2-4,17H,5-16H2,1H3,(H,30,35).
What are the key properties of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide?
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 147232577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).