(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione

C32H32F3N5O4 — CID 142456405

IUPAC(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione
SMILESCC(=O)/C(=C(\C(C)=O)c1cnc2ccccn12)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2
InChIInChI=1S/C32H32F3N5O4/c1-19(42)28(29(20(2)43)26-15-36-27-5-3-4-8-40(26)27)25-17-38-11-12-39(31(44)37-9-6-21(18-41)7-10-37)16-22-13-23(32(33,34)35)14-24(25)30(22)38/h3-5,8,13-15,17,21,41H,6-7,9-12,16,18H2,1-2H3/b29-28-
InChIKeyRBPLCFLIBZTWBJ-ZIADKAODSA-N
MW607.63 g/mol
LogP5.04
Rot. Bonds5

About (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione

(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione (PubChem CID 142456405) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione
PubChem CID142456405
Molecular FormulaC32H32F3N5O4
Molecular Weight607.63 g/mol
Exact Mass607.24
IUPAC Name(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione
SMILESCC(=O)/C(=C(\C(C)=O)c1cnc2ccccn12)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2
InChIInChI=1S/C32H32F3N5O4/c1-19(42)28(29(20(2)43)26-15-36-27-5-3-4-8-40(26)27)25-17-38-11-12-39(31(44)37-9-6-21(18-41)7-10-37)16-22-13-23(32(33,34)35)14-24(25)30(22)38/h3-5,8,13-15,17,21,41H,6-7,9-12,16,18H2,1-2H3/b29-28-
InChIKeyRBPLCFLIBZTWBJ-ZIADKAODSA-N
XLogP5.04
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione with MolForge

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Related Compounds

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CID 10029385
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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
CID 168273206
Pyrrolo[3,2,1-jk][1,4]benzodiazepine, 7-(2,5-dihydro-4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxo-1H-pyrrol-3-yl)-1,2,3,4-tetrahydro-2-(4-morpholinylcarbonyl)-(9CI)
CID 11248978
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
CID 11294864
3-Imidazo[1,2-a]pyridin-3-yl-4-(1,2,3,4-tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl)-1H-pyrrole-2,5-dione
CID 44389407
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
Propan-2-yl 3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
CID 11328863
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
CID 44389363
3-Imidazo[1,2-a]pyrazin-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 44389373
3-Imidazo[1,2-a]pyrazin-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-(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
CID 44389453

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione?
The IUPAC name of (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione (CID 142456405) is (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione.
What is the SMILES notation for (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione?
The canonical SMILES for (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione is CC(=O)/C(=C(\C(C)=O)c1cnc2ccccn12)c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2.
What is the InChIKey of (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione?
The InChIKey is RBPLCFLIBZTWBJ-ZIADKAODSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-19(42)28(29(20(2)43)26-15-36-27-5-3-4-8-40(26)27)25-17-38-11-12-39(31(44)37-9-6-21(18-41)7-10-37)16-22-13-23(32(33,34)35)14-24(25)30(22)38/h3-5,8,13-15,17,21,41H,6-7,9-12,16,18H2,1-2H3/b29-28-.
What are the key properties of (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione?
(Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione has a molecular weight of 607.63 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[10-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylhex-3-ene-2,5-dione is sourced from PubChem (CID 142456405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).