N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C31H40F3N7O3 — CID 156907629

IUPACN-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOC1CC(C)NC(=O)C1CNC(=O)c1cc2c(-c3cnc(C)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H40F3N7O3/c1-18-12-27(44-5)25(30(43)38-18)16-37-29(42)24-13-26-23(22-14-35-21(4)36-15-22)6-7-41(26)28(19(24)2)20(3)40-10-8-39(9-11-40)17-31(32,33)34/h6-7,13-15,18,20,25,27H,8-12,16-17H2,1-5H3,(H,37,42)(H,38,43)/t18?,20-,25?,27?/m0/s1
InChIKeyMNDGUFGLGFEVKY-OZFYWPELSA-N
MW615.70 g/mol
LogP3.52
Rot. Bonds8

About N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 156907629) has the molecular formula C31H40F3N7O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID156907629
Molecular FormulaC31H40F3N7O3
Molecular Weight615.70 g/mol
Exact Mass615.31
IUPAC NameN-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOC1CC(C)NC(=O)C1CNC(=O)c1cc2c(-c3cnc(C)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H40F3N7O3/c1-18-12-27(44-5)25(30(43)38-18)16-37-29(42)24-13-26-23(22-14-35-21(4)36-15-22)6-7-41(26)28(19(24)2)20(3)40-10-8-39(9-11-40)17-31(32,33)34/h6-7,13-15,18,20,25,27H,8-12,16-17H2,1-5H3,(H,37,42)(H,38,43)/t18?,20-,25?,27?/m0/s1
InChIKeyMNDGUFGLGFEVKY-OZFYWPELSA-N
XLogP3.52
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 53.52
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-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 156907629) is N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-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-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COC1CC(C)NC(=O)C1CNC(=O)c1cc2c(-c3cnc(C)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is MNDGUFGLGFEVKY-OZFYWPELSA-N. The full InChI is InChI=1S/C31H40F3N7O3/c1-18-12-27(44-5)25(30(43)38-18)16-37-29(42)24-13-26-23(22-14-35-21(4)36-15-22)6-7-41(26)28(19(24)2)20(3)40-10-8-39(9-11-40)17-31(32,33)34/h6-7,13-15,18,20,25,27H,8-12,16-17H2,1-5H3,(H,37,42)(H,38,43)/t18?,20-,25?,27?/m0/s1.
What are the key properties of N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 615.70 g/mol, XLogP of 3.52, 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-oxopiperidin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 156907629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).