4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

C30H29F3N6O3 — CID 135275103

IUPAC4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2
InChIInChI=1S/C30H29F3N6O3/c31-30(32,33)20-11-19-15-38(29(42)36-7-4-18(17-40)5-8-36)10-9-37-16-23(21(12-20)27(19)37)26-22(13-35-28(26)41)24-14-34-25-3-1-2-6-39(24)25/h1-3,6,11-12,14,16,18,40H,4-5,7-10,13,15,17H2,(H,35,41)
InChIKeyXJFSDYBJANXJKL-UHFFFAOYSA-N
MW578.60 g/mol
LogP3.99
Rot. Bonds3

About 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (PubChem CID 135275103) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
PubChem CID135275103
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2
InChIInChI=1S/C30H29F3N6O3/c31-30(32,33)20-11-19-15-38(29(42)36-7-4-18(17-40)5-8-36)10-9-37-16-23(21(12-20)27(19)37)26-22(13-35-28(26)41)24-14-34-25-3-1-2-6-39(24)25/h1-3,6,11-12,14,16,18,40H,4-5,7-10,13,15,17H2,(H,35,41)
InChIKeyXJFSDYBJANXJKL-UHFFFAOYSA-N
XLogP3.99
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (CID 135275103) is 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is O=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)(F)F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2.
What is the InChIKey of 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The InChIKey is XJFSDYBJANXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c31-30(32,33)20-11-19-15-38(29(42)36-7-4-18(17-40)5-8-36)10-9-37-16-23(21(12-20)27(19)37)26-22(13-35-28(26)41)24-14-34-25-3-1-2-6-39(24)25/h1-3,6,11-12,14,16,18,40H,4-5,7-10,13,15,17H2,(H,35,41).
What are the key properties of 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one has a molecular weight of 578.60 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135275103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).