4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile

C21H26N4O — CID 100768977

IUPAC4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C21H26N4O/c1-15-5-7-17(8-6-15)10-20-19(23)11-18(12-22)25(20)14-21(26)24-9-3-4-16(2)13-24/h5-8,11,16H,3-4,9-10,13-14,23H2,1-2H3/t16-/m1/s1
InChIKeyCYOKJTCTDJLMFF-MRXNPFEDSA-N
MW350.47 g/mol
LogP3.10
Rot. Bonds4

About 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile

4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile (PubChem CID 100768977) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile
PubChem CID100768977
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C21H26N4O/c1-15-5-7-17(8-6-15)10-20-19(23)11-18(12-22)25(20)14-21(26)24-9-3-4-16(2)13-24/h5-8,11,16H,3-4,9-10,13-14,23H2,1-2H3/t16-/m1/s1
InChIKeyCYOKJTCTDJLMFF-MRXNPFEDSA-N
XLogP3.10
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768884
4-amino-5-ethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 133168340
4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768878
2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 99991754
4-amino-1-(2-morpholin-4-yl-2-oxoethyl)-5-propylpyrrole-2-carbonitrile
CID 100769143
2-[2-(3-methylphenyl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 47065520
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
4-methyl-N-[6-methyl-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide
CID 95100121
N-[(4-methylphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118795

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile (CID 100768977) is 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile is Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile?
The InChIKey is CYOKJTCTDJLMFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-5-7-17(8-6-15)10-20-19(23)11-18(12-22)25(20)14-21(26)24-9-3-4-16(2)13-24/h5-8,11,16H,3-4,9-10,13-14,23H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile?
4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100768977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).