ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one

C35H39F4N5O3 — CID 142456361

IUPACethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(=C(\C(C)=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2)c1cnc2ccccn12.CC
InChIInChI=1S/C33H33F4N5O3.C2H6/c1-19(2)28(26-16-38-27-6-4-5-9-42(26)27)29(20(3)43)25-18-40-12-13-41(17-22-14-23(34)15-24(25)30(22)40)32(45)39-10-7-21(8-11-39)31(44)33(35,36)37;1-2/h4-6,9,14-16,18,21,31,44H,1,7-8,10-13,17H2,2-3H3;1-2H3/b29-28-;
InChIKeyFQETXWYKKFMEHS-FJBFXRHMSA-N
MW653.72 g/mol
LogP7.10
Rot. Bonds5

About ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one

ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one (PubChem CID 142456361) has the molecular formula C35H39F4N5O3 and a molecular weight of 653.72 g/mol. Its IUPAC name is ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Nameethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one
PubChem CID142456361
Molecular FormulaC35H39F4N5O3
Molecular Weight653.72 g/mol
Exact Mass653.30
IUPAC Nameethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(=C(\C(C)=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2)c1cnc2ccccn12.CC
InChIInChI=1S/C33H33F4N5O3.C2H6/c1-19(2)28(26-16-38-27-6-4-5-9-42(26)27)29(20(3)43)25-18-40-12-13-41(17-22-14-23(34)15-24(25)30(22)40)32(45)39-10-7-21(8-11-39)31(44)33(35,36)37;1-2/h4-6,9,14-16,18,21,31,44H,1,7-8,10-13,17H2,2-3H3;1-2H3/b29-28-;
InChIKeyFQETXWYKKFMEHS-FJBFXRHMSA-N
XLogP7.10
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one with MolForge

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Related Compounds

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CID 44389381
3-[6-Fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-2-ylpyrrole-2,5-dione
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3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
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3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N,N-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
CID 11316975
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3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(2-methylpropanoyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
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CID 44389373
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3-(10-Acetyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
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3-Imidazo[1,2-c]pyrimidin-3-yl-4-[10-(morpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389455

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one?
The IUPAC name of ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one (CID 142456361) is ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one.
What is the SMILES notation for ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one?
The canonical SMILES for ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one is C=C(C)/C(=C(\C(C)=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2)c1cnc2ccccn12.CC.
What is the InChIKey of ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one?
The InChIKey is FQETXWYKKFMEHS-FJBFXRHMSA-N. The full InChI is InChI=1S/C33H33F4N5O3.C2H6/c1-19(2)28(26-16-38-27-6-4-5-9-42(26)27)29(20(3)43)25-18-40-12-13-41(17-22-14-23(34)15-24(25)30(22)40)32(45)39-10-7-21(8-11-39)31(44)33(35,36)37;1-2/h4-6,9,14-16,18,21,31,44H,1,7-8,10-13,17H2,2-3H3;1-2H3/b29-28-;.
What are the key properties of ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one?
ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one has a molecular weight of 653.72 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-5-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 142456361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).