1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one

C34H44F3N7O3 — CID 142300429

IUPAC1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one
SMILESCNCc1c(OC)cc(C)[nH]c1=O.Cc1c(C=O)cc2c(-c3cccnc3N(C)C)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O.C9H14N2O2/c1-17-19(15-34)14-22-20(21-6-5-8-29-24(21)30(3)4)7-9-33(22)23(17)18(2)32-12-10-31(11-13-32)16-25(26,27)28;1-6-4-8(13-3)7(5-10-2)9(12)11-6/h5-9,14-15,18H,10-13,16H2,1-4H3;4,10H,5H2,1-3H3,(H,11,12)
InChIKeyCRKCLSXSVGEVFW-UHFFFAOYSA-N
MW655.77 g/mol
LogP4.84
Rot. Bonds9

About 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one

1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one (PubChem CID 142300429) has the molecular formula C34H44F3N7O3 and a molecular weight of 655.77 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one
PubChem CID142300429
Molecular FormulaC34H44F3N7O3
Molecular Weight655.77 g/mol
Exact Mass655.35
IUPAC Name1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one
SMILESCNCc1c(OC)cc(C)[nH]c1=O.Cc1c(C=O)cc2c(-c3cccnc3N(C)C)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O.C9H14N2O2/c1-17-19(15-34)14-22-20(21-6-5-8-29-24(21)30(3)4)7-9-33(22)23(17)18(2)32-12-10-31(11-13-32)16-25(26,27)28;1-6-4-8(13-3)7(5-10-2)9(12)11-6/h5-9,14-15,18H,10-13,16H2,1-4H3;4,10H,5H2,1-3H3,(H,11,12)
InChIKeyCRKCLSXSVGEVFW-UHFFFAOYSA-N
XLogP4.84
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.77
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one?
The IUPAC name of 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one (CID 142300429) is 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one is CNCc1c(OC)cc(C)[nH]c1=O.Cc1c(C=O)cc2c(-c3cccnc3N(C)C)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one?
The InChIKey is CRKCLSXSVGEVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O.C9H14N2O2/c1-17-19(15-34)14-22-20(21-6-5-8-29-24(21)30(3)4)7-9-33(22)23(17)18(2)32-12-10-31(11-13-32)16-25(26,27)28;1-6-4-8(13-3)7(5-10-2)9(12)11-6/h5-9,14-15,18H,10-13,16H2,1-4H3;4,10H,5H2,1-3H3,(H,11,12).
What are the key properties of 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one?
1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one has a molecular weight of 655.77 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carbaldehyde;4-methoxy-6-methyl-3-(methylaminomethyl)-1H-pyridin-2-one is sourced from PubChem (CID 142300429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).