propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate

C33H36ClF3N6O2 — CID 74831593

IUPACpropan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C(Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C33H36ClF3N6O2/c1-5-28-15-29(30(13-22-9-7-6-8-10-22)43(28)32(44)45-21(2)3)42(19-23-11-26(33(35,36)37)14-27(34)12-23)31-38-16-24(17-39-31)25-18-40-41(4)20-25/h6-12,14,16-18,20-21,28-30H,5,13,15,19H2,1-4H3
InChIKeyMKRSISOJRGSXAB-UHFFFAOYSA-N
MW641.14 g/mol
LogP7.57
Rot. Bonds9

About propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate

propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 74831593) has the molecular formula C33H36ClF3N6O2 and a molecular weight of 641.14 g/mol. Its IUPAC name is propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate
PubChem CID74831593
Molecular FormulaC33H36ClF3N6O2
Molecular Weight641.14 g/mol
Exact Mass640.25
IUPAC Namepropan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C(Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C33H36ClF3N6O2/c1-5-28-15-29(30(13-22-9-7-6-8-10-22)43(28)32(44)45-21(2)3)42(19-23-11-26(33(35,36)37)14-27(34)12-23)31-38-16-24(17-39-31)25-18-40-41(4)20-25/h6-12,14,16-18,20-21,28-30H,5,13,15,19H2,1-4H3
InChIKeyMKRSISOJRGSXAB-UHFFFAOYSA-N
XLogP7.57
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.14
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42634257
2-methylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634258
2,2-dimethylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634259
oxan-4-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634586
oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634588
(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid 3-methyl-oxetan-3-ylmethyl ester
CID 42634951
pentan-3-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634952
2,2,2-trifluoroethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634953
cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634954
(3-ethyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42635129
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42635492
butan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614373

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate (CID 74831593) is propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C(Cc2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate?
The InChIKey is MKRSISOJRGSXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N6O2/c1-5-28-15-29(30(13-22-9-7-6-8-10-22)43(28)32(44)45-21(2)3)42(19-23-11-26(33(35,36)37)14-27(34)12-23)31-38-16-24(17-39-31)25-18-40-41(4)20-25/h6-12,14,16-18,20-21,28-30H,5,13,15,19H2,1-4H3.
What are the key properties of propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate?
propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 641.14 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzyl-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 74831593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).