ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate

C38H44N6O3 — CID 138557968

IUPACethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CC(Nc4ccc(C5CCN(C(=O)C6CC6)CC5)c(CC)n4)c4ccccc43)n2)c1CC
InChIInChI=1S/C38H44N6O3/c1-4-31-26(24-18-20-43(21-19-24)37(45)25-14-15-25)16-17-35(40-31)41-33-22-29(27-10-7-8-11-28(27)33)32-12-9-13-36(42-32)44-34(5-2)30(23-39-44)38(46)47-6-3/h7-13,16-17,23-25,29,33H,4-6,14-15,18-22H2,1-3H3,(H,40,41)
InChIKeyUAGBRNXDOKEHBC-UHFFFAOYSA-N
MW632.81 g/mol
LogP6.77
Rot. Bonds10

About ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate

ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate (PubChem CID 138557968) has the molecular formula C38H44N6O3 and a molecular weight of 632.81 g/mol. Its IUPAC name is ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate
PubChem CID138557968
Molecular FormulaC38H44N6O3
Molecular Weight632.81 g/mol
Exact Mass632.35
IUPAC Nameethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CC(Nc4ccc(C5CCN(C(=O)C6CC6)CC5)c(CC)n4)c4ccccc43)n2)c1CC
InChIInChI=1S/C38H44N6O3/c1-4-31-26(24-18-20-43(21-19-24)37(45)25-14-15-25)16-17-35(40-31)41-33-22-29(27-10-7-8-11-28(27)33)32-12-9-13-36(42-32)44-34(5-2)30(23-39-44)38(46)47-6-3/h7-13,16-17,23-25,29,33H,4-6,14-15,18-22H2,1-3H3,(H,40,41)
InChIKeyUAGBRNXDOKEHBC-UHFFFAOYSA-N
XLogP6.77
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 130200054
ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate
CID 118626278
ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 137412713
4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
CID 118628419
(2-oxo-2-piperidin-1-ylethyl) 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648945
ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 118628087
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 130203079
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626304
1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 118627985
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130200076

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate (CID 138557968) is ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CC(Nc4ccc(C5CCN(C(=O)C6CC6)CC5)c(CC)n4)c4ccccc43)n2)c1CC.
What is the InChIKey of ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate?
The InChIKey is UAGBRNXDOKEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-4-31-26(24-18-20-43(21-19-24)37(45)25-14-15-25)16-17-35(40-31)41-33-22-29(27-10-7-8-11-28(27)33)32-12-9-13-36(42-32)44-34(5-2)30(23-39-44)38(46)47-6-3/h7-13,16-17,23-25,29,33H,4-6,14-15,18-22H2,1-3H3,(H,40,41).
What are the key properties of ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate?
ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate has a molecular weight of 632.81 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-[[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-ethyl-2-pyridinyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 138557968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).