(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

C27H35F2N5O2 — CID 155347461

IUPAC(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C27H35F2N5O2/c1-19-30-16-21(17-31-19)4-8-26(35)32-23-6-2-20(3-7-23)10-13-34-14-11-22-5-9-27(36-18-25(28)29)33-24(22)12-15-34/h4-5,8-9,16-17,20,23,25H,2-3,6-7,10-15,18H2,1H3,(H,32,35)/b8-4+
InChIKeyXJSNUYSRIVRHKR-XBXARRHUSA-N
MW499.61 g/mol
LogP4.00
Rot. Bonds9

About (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide

(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (PubChem CID 155347461) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
PubChem CID155347461
Molecular FormulaC27H35F2N5O2
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C27H35F2N5O2/c1-19-30-16-21(17-31-19)4-8-26(35)32-23-6-2-20(3-7-23)10-13-34-14-11-22-5-9-27(36-18-25(28)29)33-24(22)12-15-34/h4-5,8-9,16-17,20,23,25H,2-3,6-7,10-15,18H2,1H3,(H,32,35)/b8-4+
InChIKeyXJSNUYSRIVRHKR-XBXARRHUSA-N
XLogP4.00
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.00
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-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide (CID 155347461) is (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is XJSNUYSRIVRHKR-XBXARRHUSA-N. The full InChI is InChI=1S/C27H35F2N5O2/c1-19-30-16-21(17-31-19)4-8-26(35)32-23-6-2-20(3-7-23)10-13-34-14-11-22-5-9-27(36-18-25(28)29)33-24(22)12-15-34/h4-5,8-9,16-17,20,23,25H,2-3,6-7,10-15,18H2,1H3,(H,32,35)/b8-4+.
What are the key properties of (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide?
(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 499.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 155347461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).