2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid

C36H43F3N10O4 — CID 146218346

IUPAC2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(NCCNC(=O)CCCC2CCN(c3cc(N4CCCC4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)nc1C(=O)O
InChIInChI=1S/C36H43F3N10O4/c1-23-22-44-35(47-31(23)33(52)53)43-16-15-41-30(50)6-2-4-24-12-18-48(19-13-24)28-20-29(46-34(45-28)36(37,38)39)49-17-3-5-27(49)32(51)42-14-11-25-7-9-26(21-40)10-8-25/h7-10,20,22,24,27H,2-6,11-19H2,1H3,(H,41,50)(H,42,51)(H,52,53)(H,43,44,47)
InChIKeyABVYZTKNIZQVOK-UHFFFAOYSA-N
MW736.80 g/mol
LogP4.11
Rot. Bonds15

About 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid

2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 146218346) has the molecular formula C36H43F3N10O4 and a molecular weight of 736.80 g/mol. Its IUPAC name is 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid
PubChem CID146218346
Molecular FormulaC36H43F3N10O4
Molecular Weight736.80 g/mol
Exact Mass736.34
IUPAC Name2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(NCCNC(=O)CCCC2CCN(c3cc(N4CCCC4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)nc1C(=O)O
InChIInChI=1S/C36H43F3N10O4/c1-23-22-44-35(47-31(23)33(52)53)43-16-15-41-30(50)6-2-4-24-12-18-48(19-13-24)28-20-29(46-34(45-28)36(37,38)39)49-17-3-5-27(49)32(51)42-14-11-25-7-9-26(21-40)10-8-25/h7-10,20,22,24,27H,2-6,11-19H2,1H3,(H,41,50)(H,42,51)(H,52,53)(H,43,44,47)
InChIKeyABVYZTKNIZQVOK-UHFFFAOYSA-N
XLogP4.11
TPSA189.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid (CID 146218346) is 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid is Cc1cnc(NCCNC(=O)CCCC2CCN(c3cc(N4CCCC4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)nc1C(=O)O.
What is the InChIKey of 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid?
The InChIKey is ABVYZTKNIZQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N10O4/c1-23-22-44-35(47-31(23)33(52)53)43-16-15-41-30(50)6-2-4-24-12-18-48(19-13-24)28-20-29(46-34(45-28)36(37,38)39)49-17-3-5-27(49)32(51)42-14-11-25-7-9-26(21-40)10-8-25/h7-10,20,22,24,27H,2-6,11-19H2,1H3,(H,41,50)(H,42,51)(H,52,53)(H,43,44,47).
What are the key properties of 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid?
2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid has a molecular weight of 736.80 g/mol, XLogP of 4.11, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 146218346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).