(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

C30H34F6N6O3 — CID 42635129

IUPAC(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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC1(CC)COC1
InChIInChI=1S/C30H34F6N6O3/c1-4-24-9-25(15-42(24)27(43)45-18-28(5-2)16-44-17-28)41(26-37-10-20(11-38-26)21-12-39-40(3)14-21)13-19-6-22(29(31,32)33)8-23(7-19)30(34,35)36/h6-8,10-12,14,24-25H,4-5,9,13,15-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyXCZDRSBSWKMKLT-RPBOFIJWSA-N
MW640.63 g/mol
LogP6.34
Rot. Bonds9

About (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

(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 (PubChem CID 42635129) has the molecular formula C30H34F6N6O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42635129
Molecular FormulaC30H34F6N6O3
Molecular Weight640.63 g/mol
Exact Mass640.26
IUPAC Name(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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC1(CC)COC1
InChIInChI=1S/C30H34F6N6O3/c1-4-24-9-25(15-42(24)27(43)45-18-28(5-2)16-44-17-28)41(26-37-10-20(11-38-26)21-12-39-40(3)14-21)13-19-6-22(29(31,32)33)8-23(7-19)30(34,35)36/h6-8,10-12,14,24-25H,4-5,9,13,15-18H2,1-3H3/t24-,25+/m1/s1
InChIKeyXCZDRSBSWKMKLT-RPBOFIJWSA-N
XLogP6.34
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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-pyrrolidin-1-yl)-morpholin-4-yl-methanone
CID 42632979
(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 dimethylamide
CID 42632980
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
CID 42634256
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC1(CC)COC1.
What is the InChIKey of (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?
The InChIKey is XCZDRSBSWKMKLT-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H34F6N6O3/c1-4-24-9-25(15-42(24)27(43)45-18-28(5-2)16-44-17-28)41(26-37-10-20(11-38-26)21-12-39-40(3)14-21)13-19-6-22(29(31,32)33)8-23(7-19)30(34,35)36/h6-8,10-12,14,24-25H,4-5,9,13,15-18H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.63 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42635129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).