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

C24H30F4N4O2S — CID 138670793

IUPACN-[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
SMILESCc1ncccc1C(=O)NC1CCC(F)(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C24H30F4N4O2S/c1-16-18(3-2-11-29-16)21(33)30-17-4-8-23(25,9-5-17)10-14-32-12-6-19-20(7-13-32)35-22(31-19)34-15-24(26,27)28/h2-3,11,17H,4-10,12-15H2,1H3,(H,30,33)
InChIKeyPNKHRDPVHPGEHT-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 138670793) has the molecular formula C24H30F4N4O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138670793
Molecular FormulaC24H30F4N4O2S
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC NameN-[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
SMILESCc1ncccc1C(=O)NC1CCC(F)(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
InChIInChI=1S/C24H30F4N4O2S/c1-16-18(3-2-11-29-16)21(33)30-17-4-8-23(25,9-5-17)10-14-32-12-6-19-20(7-13-32)35-22(31-19)34-15-24(26,27)28/h2-3,11,17H,4-10,12-15H2,1H3,(H,30,33)
InChIKeyPNKHRDPVHPGEHT-UHFFFAOYSA-N
XLogP4.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncccc1C(=O)NC1CCC(F)(CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1.
What is the InChIKey of 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?
The InChIKey is PNKHRDPVHPGEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N4O2S/c1-16-18(3-2-11-29-16)21(33)30-17-4-8-23(25,9-5-17)10-14-32-12-6-19-20(7-13-32)35-22(31-19)34-15-24(26,27)28/h2-3,11,17H,4-10,12-15H2,1H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 514.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138670793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).