10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C31H29FN6O2 — CID 160524188

IUPAC10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESCC1(F)CCCN(C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)CCC4=O)c4cc(C#N)cc(c43)C2)C1
InChIInChI=1S/C31H29FN6O2/c1-31(32)8-4-9-37(19-31)30(40)36-12-11-35-18-24(23-14-20(15-33)13-21(17-36)29(23)35)28-22(6-7-26(28)39)25-16-34-27-5-2-3-10-38(25)27/h2-3,5,10,13-14,16,18H,4,6-9,11-12,17,19H2,1H3
InChIKeyPBTUHKIVQBLOTQ-UHFFFAOYSA-N
MW536.61 g/mol
LogP5.19
Rot. Bonds2

About 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 160524188) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

Compound Name10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
PubChem CID160524188
Molecular FormulaC31H29FN6O2
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC Name10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESCC1(F)CCCN(C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)CCC4=O)c4cc(C#N)cc(c43)C2)C1
InChIInChI=1S/C31H29FN6O2/c1-31(32)8-4-9-37(19-31)30(40)36-12-11-35-18-24(23-14-20(15-33)13-21(17-36)29(23)35)28-22(6-7-26(28)39)25-16-34-27-5-2-3-10-38(25)27/h2-3,5,10,13-14,16,18H,4,6-9,11-12,17,19H2,1H3
InChIKeyPBTUHKIVQBLOTQ-UHFFFAOYSA-N
XLogP5.19
TPSA86.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile with MolForge

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Related Compounds

10-(4,4-difluoropiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-3-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 159372732
10-[4-(dimethylamino)piperidine-1-carbonyl]-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 161419235
10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 161321241
2-[6-fluoro-10-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 161105979
2-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 159866879
10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(3-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-4-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 135275040
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 158740104
3-(2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-4-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 146388237
3-(4-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrazol-3-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 155176822
4-[6-amino-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;bis(3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile);4-imidazo[1,2-a]pyridin-3-yl-5-[10-(piperidine-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;methane
CID 158245720
3-imidazo[1,2-a]pyridin-3-yl-2-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-2-en-1-one
CID 158661150
11,11,12,12-tetradeuterio-3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 161435579

Frequently Asked Questions

What is the IUPAC name of 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The IUPAC name of 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 160524188) is 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.
What is the SMILES notation for 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The canonical SMILES for 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is CC1(F)CCCN(C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)CCC4=O)c4cc(C#N)cc(c43)C2)C1.
What is the InChIKey of 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The InChIKey is PBTUHKIVQBLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-31(32)8-4-9-37(19-31)30(40)36-12-11-35-18-24(23-14-20(15-33)13-21(17-36)29(23)35)28-22(6-7-26(28)39)25-16-34-27-5-2-3-10-38(25)27/h2-3,5,10,13-14,16,18H,4,6-9,11-12,17,19H2,1H3.
What are the key properties of 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 536.61 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluoro-3-methylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 160524188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).