N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27FN4O — CID 60503803

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc2nc(CN3Cc4ccccc4CC3C(=O)NCCc3ccc(F)cc3)cn12
InChIInChI=1S/C27H27FN4O/c1-19-5-4-8-26-30-24(18-32(19)26)17-31-16-22-7-3-2-6-21(22)15-25(31)27(33)29-14-13-20-9-11-23(28)12-10-20/h2-12,18,25H,13-17H2,1H3,(H,29,33)
InChIKeyIUGYXRKNMPKZAI-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 60503803) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID60503803
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc2nc(CN3Cc4ccccc4CC3C(=O)NCCc3ccc(F)cc3)cn12
InChIInChI=1S/C27H27FN4O/c1-19-5-4-8-26-30-24(18-32(19)26)17-31-16-22-7-3-2-6-21(22)15-25(31)27(33)29-14-13-20-9-11-23(28)12-10-20/h2-12,18,25H,13-17H2,1H3,(H,29,33)
InChIKeyIUGYXRKNMPKZAI-UHFFFAOYSA-N
XLogP4.07
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738918
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60513177
2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738492
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738887
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55843282
(2R)-1-benzyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]azetidine-2-carboxamide
CID 124741418
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
(3R)-2-ethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136756274
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyridin-2-one
CID 673233
1-benzyl-4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 166307697

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 60503803) is N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc2nc(CN3Cc4ccccc4CC3C(=O)NCCc3ccc(F)cc3)cn12.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IUGYXRKNMPKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-5-4-8-26-30-24(18-32(19)26)17-31-16-22-7-3-2-6-21(22)15-25(31)27(33)29-14-13-20-9-11-23(28)12-10-20/h2-12,18,25H,13-17H2,1H3,(H,29,33).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60503803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).