3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C29H32F6N6O4 — CID 74831661

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C29H32F6N6O4/c1-5-22-9-23(15-41(22)26(44)45-16-27(2,3)24(42)43)40(25-36-10-18(11-37-25)19-12-38-39(4)14-19)13-17-6-20(28(30,31)32)8-21(7-17)29(33,34)35/h6-8,10-12,14,22-23H,5,9,13,15-16H2,1-4H3,(H,42,43)
InChIKeySTDNFGKLUZTPAV-UHFFFAOYSA-N
MW642.60 g/mol
LogP6.02
Rot. Bonds9

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 74831661) has the molecular formula C29H32F6N6O4 and a molecular weight of 642.60 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID74831661
Molecular FormulaC29H32F6N6O4
Molecular Weight642.60 g/mol
Exact Mass642.24
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C29H32F6N6O4/c1-5-22-9-23(15-41(22)26(44)45-16-27(2,3)24(42)43)40(25-36-10-18(11-37-25)19-12-38-39(4)14-19)13-17-6-20(28(30,31)32)8-21(7-17)29(33,34)35/h6-8,10-12,14,22-23H,5,9,13,15-16H2,1-4H3,(H,42,43)
InChIKeySTDNFGKLUZTPAV-UHFFFAOYSA-N
XLogP6.02
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 74831661) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is STDNFGKLUZTPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O4/c1-5-22-9-23(15-41(22)26(44)45-16-27(2,3)24(42)43)40(25-36-10-18(11-37-25)19-12-38-39(4)14-19)13-17-6-20(28(30,31)32)8-21(7-17)29(33,34)35/h6-8,10-12,14,22-23H,5,9,13,15-16H2,1-4H3,(H,42,43).
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 642.60 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 74831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).