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

C35H41F3N10O4 — CID 145433420

IUPAC2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCNc4nccc(C(=O)O)n4)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C35H41F3N10O4/c36-35(37,38)33-45-28(21-29(46-33)48-18-2-4-27(48)31(50)41-14-10-24-6-8-25(22-39)9-7-24)47-19-12-23(13-20-47)3-1-5-30(49)40-16-17-43-34-42-15-11-26(44-34)32(51)52/h6-9,11,15,21,23,27H,1-5,10,12-14,16-20H2,(H,40,49)(H,41,50)(H,51,52)(H,42,43,44)/t27-/m0/s1
InChIKeyPPBRJZZLVLCQPH-MHZLTWQESA-N
MW722.77 g/mol
LogP3.80
Rot. Bonds15

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

2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid (PubChem CID 145433420) has the molecular formula C35H41F3N10O4 and a molecular weight of 722.77 g/mol. Its IUPAC name is 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid
PubChem CID145433420
Molecular FormulaC35H41F3N10O4
Molecular Weight722.77 g/mol
Exact Mass722.33
IUPAC Name2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCNc4nccc(C(=O)O)n4)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C35H41F3N10O4/c36-35(37,38)33-45-28(21-29(46-33)48-18-2-4-27(48)31(50)41-14-10-24-6-8-25(22-39)9-7-24)47-19-12-23(13-20-47)3-1-5-30(49)40-16-17-43-34-42-15-11-26(44-34)32(51)52/h6-9,11,15,21,23,27H,1-5,10,12-14,16-20H2,(H,40,49)(H,41,50)(H,51,52)(H,42,43,44)/t27-/m0/s1
InChIKeyPPBRJZZLVLCQPH-MHZLTWQESA-N
XLogP3.80
TPSA189.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 53.80
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-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid (CID 145433420) is 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCCNc4nccc(C(=O)O)n4)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid?
The InChIKey is PPBRJZZLVLCQPH-MHZLTWQESA-N. The full InChI is InChI=1S/C35H41F3N10O4/c36-35(37,38)33-45-28(21-29(46-33)48-18-2-4-27(48)31(50)41-14-10-24-6-8-25(22-39)9-7-24)47-19-12-23(13-20-47)3-1-5-30(49)40-16-17-43-34-42-15-11-26(44-34)32(51)52/h6-9,11,15,21,23,27H,1-5,10,12-14,16-20H2,(H,40,49)(H,41,50)(H,51,52)(H,42,43,44)/t27-/m0/s1.
What are the key properties of 2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid?
2-[2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid has a molecular weight of 722.77 g/mol, XLogP of 3.80, 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-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 145433420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).