[4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

C35H42F6N6O4 — CID 42633532

IUPAC[4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1CCC(COC(=O)N2C[C@@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4cnn(C)c4)cn3)C[C@H]2CC)CC1
InChIInChI=1S/C35H42F6N6O4/c1-4-29-14-30(20-47(29)33(49)51-21-23-8-6-22(7-9-23)12-31(48)50-5-2)46(32-42-15-25(16-43-32)26-17-44-45(3)19-26)18-24-10-27(34(36,37)38)13-28(11-24)35(39,40)41/h10-11,13,15-17,19,22-23,29-30H,4-9,12,14,18,20-21H2,1-3H3/t22?,23?,29-,30+/m1/s1
InChIKeyCMYSQMLJFXOOKW-RGOCWKPISA-N
MW724.75 g/mol
LogP7.67
Rot. Bonds11

About [4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

[4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 42633532) has the molecular formula C35H42F6N6O4 and a molecular weight of 724.75 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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[4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42633532
Molecular FormulaC35H42F6N6O4
Molecular Weight724.75 g/mol
Exact Mass724.32
IUPAC Name[4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1CCC(COC(=O)N2C[C@@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4cnn(C)c4)cn3)C[C@H]2CC)CC1
InChIInChI=1S/C35H42F6N6O4/c1-4-29-14-30(20-47(29)33(49)51-21-23-8-6-22(7-9-23)12-31(48)50-5-2)46(32-42-15-25(16-43-32)26-17-44-45(3)19-26)18-24-10-27(34(36,37)38)13-28(11-24)35(39,40)41/h10-11,13,15-17,19,22-23,29-30H,4-9,12,14,18,20-21H2,1-3H3/t22?,23?,29-,30+/m1/s1
InChIKeyCMYSQMLJFXOOKW-RGOCWKPISA-N
XLogP7.67
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 [4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42633532) is [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 [4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CCOC(=O)CC1CCC(COC(=O)N2C[C@@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4cnn(C)c4)cn3)C[C@H]2CC)CC1.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 CMYSQMLJFXOOKW-RGOCWKPISA-N. The full InChI is InChI=1S/C35H42F6N6O4/c1-4-29-14-30(20-47(29)33(49)51-21-23-8-6-22(7-9-23)12-31(48)50-5-2)46(32-42-15-25(16-43-32)26-17-44-45(3)19-26)18-24-10-27(34(36,37)38)13-28(11-24)35(39,40)41/h10-11,13,15-17,19,22-23,29-30H,4-9,12,14,18,20-21H2,1-3H3/t22?,23?,29-,30+/m1/s1.
What are the key properties of [4-(2-ethoxy-2-oxoethyl)cyclohexyl]methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
[4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 724.75 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)cyclohexyl]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 42633532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).