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

C27H34F3N7O2 — CID 118139141

IUPAC3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C27H34F3N7O2/c1-26(2,3)20-8-10-36(16-20)25(38)32-14-19-6-5-18(13-22(19)27(28,29)30)23-7-9-31-24(35-23)34-21-15-33-37(17-21)11-12-39-4/h5-7,9,13,15,17,20H,8,10-12,14,16H2,1-4H3,(H,32,38)(H,31,34,35)
InChIKeyRXHSDXLJUSSKIN-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.33
Rot. Bonds8

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

3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139141) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139141
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CCC(C(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C27H34F3N7O2/c1-26(2,3)20-8-10-36(16-20)25(38)32-14-19-6-5-18(13-22(19)27(28,29)30)23-7-9-31-24(35-23)34-21-15-33-37(17-21)11-12-39-4/h5-7,9,13,15,17,20H,8,10-12,14,16H2,1-4H3,(H,32,38)(H,31,34,35)
InChIKeyRXHSDXLJUSSKIN-UHFFFAOYSA-N
XLogP5.33
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139141) is 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is COCCn1cc(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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is RXHSDXLJUSSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-26(2,3)20-8-10-36(16-20)25(38)32-14-19-6-5-18(13-22(19)27(28,29)30)23-7-9-31-24(35-23)34-21-15-33-37(17-21)11-12-39-4/h5-7,9,13,15,17,20H,8,10-12,14,16H2,1-4H3,(H,32,38)(H,31,34,35).
What are the key properties of 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).