(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C26H32F4N4O2S — CID 138671161

IUPAC(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C26H32F4N4O2S/c1-18-31-21(16-37-18)3-4-23(35)32-20-6-10-25(27,11-7-20)12-15-34-13-8-19-2-5-24(33-22(19)9-14-34)36-17-26(28,29)30/h2-5,16,20H,6-15,17H2,1H3,(H,32,35)/b4-3+
InChIKeyRANKKWDAUCZVGP-ONEGZZNKSA-N
MW540.63 g/mol
LogP5.06
Rot. Bonds8

About (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 138671161) has the molecular formula C26H32F4N4O2S and a molecular weight of 540.63 g/mol. Its IUPAC name is (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID138671161
Molecular FormulaC26H32F4N4O2S
Molecular Weight540.63 g/mol
Exact Mass540.22
IUPAC Name(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C26H32F4N4O2S/c1-18-31-21(16-37-18)3-4-23(35)32-20-6-10-25(27,11-7-20)12-15-34-13-8-19-2-5-24(33-22(19)9-14-34)36-17-26(28,29)30/h2-5,16,20H,6-15,17H2,1H3,(H,32,35)/b4-3+
InChIKeyRANKKWDAUCZVGP-ONEGZZNKSA-N
XLogP5.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 138671161) is (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cs1.
What is the InChIKey of (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is RANKKWDAUCZVGP-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H32F4N4O2S/c1-18-31-21(16-37-18)3-4-23(35)32-20-6-10-25(27,11-7-20)12-15-34-13-8-19-2-5-24(33-22(19)9-14-34)36-17-26(28,29)30/h2-5,16,20H,6-15,17H2,1H3,(H,32,35)/b4-3+.
What are the key properties of (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 540.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 138671161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).