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

C31H36F3N7O3 — CID 134340931

IUPACN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3cnc(C)nc3)ccn2c([C@@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H36F3N7O3/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/h6-7,12-15,20H,8-11,16-17H2,1-5H3,(H,37,42)(H,38,43)/t20-/m1/s1
InChIKeyJKEFHMIKUJDKOO-HXUWFJFHSA-N
MW611.67 g/mol
LogP4.19
Rot. Bonds8

About N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 134340931) has the molecular formula C31H36F3N7O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID134340931
Molecular FormulaC31H36F3N7O3
Molecular Weight611.67 g/mol
Exact Mass611.28
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3cnc(C)nc3)ccn2c([C@@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H36F3N7O3/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/h6-7,12-15,20H,8-11,16-17H2,1-5H3,(H,37,42)(H,38,43)/t20-/m1/s1
InChIKeyJKEFHMIKUJDKOO-HXUWFJFHSA-N
XLogP4.19
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.19
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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 134340931) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1cc(C)[nH]c(=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-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is JKEFHMIKUJDKOO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H36F3N7O3/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/h6-7,12-15,20H,8-11,16-17H2,1-5H3,(H,37,42)(H,38,43)/t20-/m1/s1.
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrimidin-5-yl)-5-[(1R)-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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 4.19, 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-1-(2-methylpyrimidin-5-yl)-5-[(1R)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 134340931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).