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

C29H33F3N6O3S — CID 138733457

IUPACN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C29H33F3N6O3S/c1-17-9-24(41-4)23(28(40)35-17)12-34-27(39)22-11-21-10-20(25-13-33-16-42-25)14-38(21)26(18(22)2)19(3)37-7-5-36(6-8-37)15-29(30,31)32/h9-11,13-14,16,19H,5-8,12,15H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyAYNGSJOQQOTZNX-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.55
Rot. Bonds8

About N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 138733457) 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-(2,2,2-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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID138733457
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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C29H33F3N6O3S/c1-17-9-24(41-4)23(28(40)35-17)12-34-27(39)22-11-21-10-20(25-13-33-16-42-25)14-38(21)26(18(22)2)19(3)37-7-5-36(6-8-37)15-29(30,31)32/h9-11,13-14,16,19H,5-8,12,15H2,1-4H3,(H,34,39)(H,35,40)
InChIKeyAYNGSJOQQOTZNX-UHFFFAOYSA-N
XLogP4.55
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

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

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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-(2,2,2-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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 138733457) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-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-(2,2,2-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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(CC(F)(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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is AYNGSJOQQOTZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-17-9-24(41-4)23(28(40)35-17)12-34-27(39)22-11-21-10-20(25-13-33-16-42-25)14-38(21)26(18(22)2)19(3)37-7-5-36(6-8-37)15-29(30,31)32/h9-11,13-14,16,19H,5-8,12,15H2,1-4H3,(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-(2,2,2-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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 4.55, 8 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-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 138733457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).