N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C29H33F3N6O2S — CID 175385138

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCN(C(F)C(F)F)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C29H33F3N6O2S/c1-16-9-17(2)35-29(40)23(16)12-34-28(39)22-11-21-10-20(24-13-33-15-41-24)14-38(21)25(18(22)3)19(4)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,19,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyPOEVTAICLZIZDO-UHFFFAOYSA-N
MW586.68 g/mol
LogP4.85
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 175385138) has the molecular formula C29H33F3N6O2S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID175385138
Molecular FormulaC29H33F3N6O2S
Molecular Weight586.68 g/mol
Exact Mass586.23
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCN(C(F)C(F)F)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C29H33F3N6O2S/c1-16-9-17(2)35-29(40)23(16)12-34-28(39)22-11-21-10-20(24-13-33-15-41-24)14-38(21)25(18(22)3)19(4)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,19,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyPOEVTAICLZIZDO-UHFFFAOYSA-N
XLogP4.85
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 175385138) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCN(C(F)C(F)F)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is POEVTAICLZIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2S/c1-16-9-17(2)35-29(40)23(16)12-34-28(39)22-11-21-10-20(24-13-33-15-41-24)14-38(21)25(18(22)3)19(4)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,19,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 586.68 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 175385138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).