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

C31H35F3N6O4 — CID 142300852

IUPACN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide
SMILESCOc1cc(-c2ccn3c(CN4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc23)ccn1
InChIInChI=1S/C31H35F3N6O4/c1-19-13-27(43-3)24(30(42)37-19)16-36-29(41)23-15-25-22(21-5-7-35-28(14-21)44-4)6-8-40(25)26(20(23)2)17-38-9-11-39(12-10-38)18-31(32,33)34/h5-8,13-15H,9-12,16-18H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyWUJIJVIJJNNSMD-UHFFFAOYSA-N
MW612.65 g/mol
LogP3.93
Rot. Bonds9

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

N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide (PubChem CID 142300852) has the molecular formula C31H35F3N6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide
PubChem CID142300852
Molecular FormulaC31H35F3N6O4
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide
SMILESCOc1cc(-c2ccn3c(CN4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc23)ccn1
InChIInChI=1S/C31H35F3N6O4/c1-19-13-27(43-3)24(30(42)37-19)16-36-29(41)23-15-25-22(21-5-7-35-28(14-21)44-4)6-8-40(25)26(20(23)2)17-38-9-11-39(12-10-38)18-31(32,33)34/h5-8,13-15H,9-12,16-18H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyWUJIJVIJJNNSMD-UHFFFAOYSA-N
XLogP3.93
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 16720207
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1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280254
[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 44158795
3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44476261
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544347
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
2-(2,2-difluoro-2-pyridin-2-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545053
3-oxo-2-(3-pyridin-2-ylpropyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545055
2-(2-methyl-1-pyridin-2-ylpropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545168
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44552634

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide?
The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide (CID 142300852) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide.
What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide?
The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide is COc1cc(-c2ccn3c(CN4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc23)ccn1.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide?
The InChIKey is WUJIJVIJJNNSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-19-13-27(43-3)24(30(42)37-19)16-36-29(41)23-15-25-22(21-5-7-35-28(14-21)44-4)6-8-40(25)26(20(23)2)17-38-9-11-39(12-10-38)18-31(32,33)34/h5-8,13-15H,9-12,16-18H2,1-4H3,(H,36,41)(H,37,42).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide?
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide has a molecular weight of 612.65 g/mol, XLogP of 3.93, 9 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]-1-(2-methoxy-4-pyridinyl)-6-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]indolizine-7-carboxamide is sourced from PubChem (CID 142300852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).