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

C28H36F3N5O — CID 155347516

IUPAC(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C28H36F3N5O/c1-20-32-18-22(19-33-20)4-9-27(37)35-24-6-2-21(3-7-24)11-15-36-16-12-23-5-8-25(10-14-28(29,30)31)34-26(23)13-17-36/h4-5,8-9,18-19,21,24H,2-3,6-7,10-17H2,1H3,(H,35,37)/b9-4+
InChIKeyNWTLRPXTJVTFDS-RUDMXATFSA-N
MW515.62 g/mol
LogP4.85
Rot. Bonds8

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

(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide (PubChem CID 155347516) has the molecular formula C28H36F3N5O and a molecular weight of 515.62 g/mol. Its IUPAC name is (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
PubChem CID155347516
Molecular FormulaC28H36F3N5O
Molecular Weight515.62 g/mol
Exact Mass515.29
IUPAC Name(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C28H36F3N5O/c1-20-32-18-22(19-33-20)4-9-27(37)35-24-6-2-21(3-7-24)11-15-36-16-12-23-5-8-25(10-14-28(29,30)31)34-26(23)13-17-36/h4-5,8-9,18-19,21,24H,2-3,6-7,10-17H2,1H3,(H,35,37)/b9-4+
InChIKeyNWTLRPXTJVTFDS-RUDMXATFSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783142
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-[[4-(2-propan-2-yl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 44522198
2-[3-(4-Fluorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11187702
N-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722184
N-methyl-N-[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide (CID 155347516) is (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide is Cc1ncc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?
The InChIKey is NWTLRPXTJVTFDS-RUDMXATFSA-N. The full InChI is InChI=1S/C28H36F3N5O/c1-20-32-18-22(19-33-20)4-9-27(37)35-24-6-2-21(3-7-24)11-15-36-16-12-23-5-8-25(10-14-28(29,30)31)34-26(23)13-17-36/h4-5,8-9,18-19,21,24H,2-3,6-7,10-17H2,1H3,(H,35,37)/b9-4+.
What are the key properties of (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide?
(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide has a molecular weight of 515.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 155347516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).