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

C33H40F3N7O3 — CID 156907617

IUPAC1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3cccnc3N(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C33H40F3N7O3/c1-20-16-28(46-6)26(32(45)39-20)18-38-31(44)25-17-27-23(24-8-7-10-37-30(24)40(4)5)9-11-43(27)29(21(25)2)22(3)42-14-12-41(13-15-42)19-33(34,35)36/h7-11,16-17,22,26H,12-15,18-19H2,1-6H3,(H,38,44)
InChIKeyIJRPRAROJCZJHV-UHFFFAOYSA-N
MW639.72 g/mol
LogP4.49
Rot. Bonds9

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

1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 156907617) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID156907617
Molecular FormulaC33H40F3N7O3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC Name1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3cccnc3N(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C33H40F3N7O3/c1-20-16-28(46-6)26(32(45)39-20)18-38-31(44)25-17-27-23(24-8-7-10-37-30(24)40(4)5)9-11-43(27)29(21(25)2)22(3)42-14-12-41(13-15-42)19-33(34,35)36/h7-11,16-17,22,26H,12-15,18-19H2,1-6H3,(H,38,44)
InChIKeyIJRPRAROJCZJHV-UHFFFAOYSA-N
XLogP4.49
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 156907617) is 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3cccnc3N(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is IJRPRAROJCZJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-20-16-28(46-6)26(32(45)39-20)18-38-31(44)25-17-27-23(24-8-7-10-37-30(24)40(4)5)9-11-43(27)29(21(25)2)22(3)42-14-12-41(13-15-42)19-33(34,35)36/h7-11,16-17,22,26H,12-15,18-19H2,1-6H3,(H,38,44).
What are the key properties of 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 639.72 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 156907617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).