3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C26H32F3N7O — CID 118139559

IUPAC3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C26H32F3N7O/c1-5-36-16-20(14-32-36)33-23-30-10-8-22(34-23)17-6-7-18(21(12-17)26(27,28)29)13-31-24(37)35-11-9-19(15-35)25(2,3)4/h6-8,10,12,14,16,19H,5,9,11,13,15H2,1-4H3,(H,31,37)(H,30,33,34)
InChIKeyOEXRDFDHTRYVLN-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.70
Rot. Bonds6

About 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139559) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139559
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C26H32F3N7O/c1-5-36-16-20(14-32-36)33-23-30-10-8-22(34-23)17-6-7-18(21(12-17)26(27,28)29)13-31-24(37)35-11-9-19(15-35)25(2,3)4/h6-8,10,12,14,16,19H,5,9,11,13,15H2,1-4H3,(H,31,37)(H,30,33,34)
InChIKeyOEXRDFDHTRYVLN-UHFFFAOYSA-N
XLogP5.70
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139559) is 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is OEXRDFDHTRYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-5-36-16-20(14-32-36)33-23-30-10-8-22(34-23)17-6-7-18(21(12-17)26(27,28)29)13-31-24(37)35-11-9-19(15-35)25(2,3)4/h6-8,10,12,14,16,19H,5,9,11,13,15H2,1-4H3,(H,31,37)(H,30,33,34).
What are the key properties of 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).