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

C27H33BrF3N5O2 — CID 156907558

IUPAC2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CCC(F)(F)F)CC2)c1C
InChIInChI=1S/C27H33BrF3N5O2/c1-16-11-17(2)33-26(38)23(16)14-32-25(37)22-13-21-12-20(28)15-36(21)24(18(22)3)19(4)35-9-7-34(8-10-35)6-5-27(29,30)31/h11-13,15,19,23H,5-10,14H2,1-4H3,(H,32,37)
InChIKeyUDPIWEBWWBGBSQ-UHFFFAOYSA-N
MW596.49 g/mol
LogP4.93
Rot. Bonds7

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

2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 156907558) has the molecular formula C27H33BrF3N5O2 and a molecular weight of 596.49 g/mol. Its IUPAC name is 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID156907558
Molecular FormulaC27H33BrF3N5O2
Molecular Weight596.49 g/mol
Exact Mass595.18
IUPAC Name2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CCC(F)(F)F)CC2)c1C
InChIInChI=1S/C27H33BrF3N5O2/c1-16-11-17(2)33-26(38)23(16)14-32-25(37)22-13-21-12-20(28)15-36(21)24(18(22)3)19(4)35-9-7-34(8-10-35)6-5-27(29,30)31/h11-13,15,19,23H,5-10,14H2,1-4H3,(H,32,37)
InChIKeyUDPIWEBWWBGBSQ-UHFFFAOYSA-N
XLogP4.93
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 156907558) is 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CCC(F)(F)F)CC2)c1C.
What is the InChIKey of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is UDPIWEBWWBGBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF3N5O2/c1-16-11-17(2)33-26(38)23(16)14-32-25(37)22-13-21-12-20(28)15-36(21)24(18(22)3)19(4)35-9-7-34(8-10-35)6-5-27(29,30)31/h11-13,15,19,23H,5-10,14H2,1-4H3,(H,32,37).
What are the key properties of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 596.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 156907558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).