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

C29H34F3N7O3 — CID 134340665

IUPACN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C29H34F3N7O3/c1-17-13-25(42-4)22(28(41)35-17)15-33-27(40)21-14-24-20(23-5-7-34-36-23)6-8-39(24)26(18(21)2)19(3)38-11-9-37(10-12-38)16-29(30,31)32/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,33,40)(H,34,36)(H,35,41)
InChIKeyJLFCUKAPURTRAC-UHFFFAOYSA-N
MW585.63 g/mol
LogP3.81
Rot. Bonds8

About N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 134340665) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID134340665
Molecular FormulaC29H34F3N7O3
Molecular Weight585.63 g/mol
Exact Mass585.27
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C29H34F3N7O3/c1-17-13-25(42-4)22(28(41)35-17)15-33-27(40)21-14-24-20(23-5-7-34-36-23)6-8-39(24)26(18(21)2)19(3)38-11-9-37(10-12-38)16-29(30,31)32/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,33,40)(H,34,36)(H,35,41)
InChIKeyJLFCUKAPURTRAC-UHFFFAOYSA-N
XLogP3.81
TPSA110.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(1H-pyrazol-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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 134340665) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-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-1-(1H-pyrazol-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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is JLFCUKAPURTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O3/c1-17-13-25(42-4)22(28(41)35-17)15-33-27(40)21-14-24-20(23-5-7-34-36-23)6-8-39(24)26(18(21)2)19(3)38-11-9-37(10-12-38)16-29(30,31)32/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,33,40)(H,34,36)(H,35,41).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(1H-pyrazol-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-1-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-pyrazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 134340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).