N-[(4-methoxy-6-methyl-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

C29H33F3N6O3S — CID 175337027

IUPACN-[(4-methoxy-6-methyl-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
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(C(F)C(F)F)CC2)c1C
InChIInChI=1S/C29H33F3N6O3S/c1-16-9-23(41-4)22(29(40)35-16)12-34-28(39)21-11-20-10-19(24-13-33-15-42-24)14-38(20)25(17(21)2)18(3)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,18,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyJIQYNTFRXVSXAW-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.55
Rot. Bonds9

About N-[(4-methoxy-6-methyl-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-methoxy-6-methyl-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 175337027) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-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-methoxy-6-methyl-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 CID175337027
Molecular FormulaC29H33F3N6O3S
Molecular Weight602.68 g/mol
Exact Mass602.23
IUPAC NameN-[(4-methoxy-6-methyl-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
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(C(F)C(F)F)CC2)c1C
InChIInChI=1S/C29H33F3N6O3S/c1-16-9-23(41-4)22(29(40)35-16)12-34-28(39)21-11-20-10-19(24-13-33-15-42-24)14-38(20)25(17(21)2)18(3)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,18,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyJIQYNTFRXVSXAW-UHFFFAOYSA-N
XLogP4.55
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-6-methyl-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-methoxy-6-methyl-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 175337027) is N-[(4-methoxy-6-methyl-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-methoxy-6-methyl-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-methoxy-6-methyl-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 COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(C(F)C(F)F)CC2)c1C.
What is the InChIKey of N-[(4-methoxy-6-methyl-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 JIQYNTFRXVSXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-16-9-23(41-4)22(29(40)35-16)12-34-28(39)21-11-20-10-19(24-13-33-15-42-24)14-38(20)25(17(21)2)18(3)36-5-7-37(8-6-36)27(32)26(30)31/h9-11,13-15,18,26-27H,5-8,12H2,1-4H3,(H,34,39)(H,35,40).
What are the key properties of N-[(4-methoxy-6-methyl-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-methoxy-6-methyl-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 602.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-methyl-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 175337027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).