2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid

C33H38F6N6O4 — CID 42633887

IUPAC2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid
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)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C33H38F6N6O4/c1-3-27-12-28(18-45(27)31(48)49-19-21-6-4-20(5-7-21)10-29(46)47)44(30-40-13-23(14-41-30)24-15-42-43(2)17-24)16-22-8-25(32(34,35)36)11-26(9-22)33(37,38)39/h8-9,11,13-15,17,20-21,27-28H,3-7,10,12,16,18-19H2,1-2H3,(H,46,47)/t20?,21?,27-,28+/m1/s1
InChIKeyBFYBCOCYKHUCPY-VAAWPWOXSA-N
MW696.69 g/mol
LogP7.19
Rot. Bonds10

About 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid

2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid (PubChem CID 42633887) has the molecular formula C33H38F6N6O4 and a molecular weight of 696.69 g/mol. Its IUPAC name is 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid
PubChem CID42633887
Molecular FormulaC33H38F6N6O4
Molecular Weight696.69 g/mol
Exact Mass696.29
IUPAC Name2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid
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)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C33H38F6N6O4/c1-3-27-12-28(18-45(27)31(48)49-19-21-6-4-20(5-7-21)10-29(46)47)44(30-40-13-23(14-41-30)24-15-42-43(2)17-24)16-22-8-25(32(34,35)36)11-26(9-22)33(37,38)39/h8-9,11,13-15,17,20-21,27-28H,3-7,10,12,16,18-19H2,1-2H3,(H,46,47)/t20?,21?,27-,28+/m1/s1
InChIKeyBFYBCOCYKHUCPY-VAAWPWOXSA-N
XLogP7.19
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid (CID 42633887) is 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid 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)OCC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The InChIKey is BFYBCOCYKHUCPY-VAAWPWOXSA-N. The full InChI is InChI=1S/C33H38F6N6O4/c1-3-27-12-28(18-45(27)31(48)49-19-21-6-4-20(5-7-21)10-29(46)47)44(30-40-13-23(14-41-30)24-15-42-43(2)17-24)16-22-8-25(32(34,35)36)11-26(9-22)33(37,38)39/h8-9,11,13-15,17,20-21,27-28H,3-7,10,12,16,18-19H2,1-2H3,(H,46,47)/t20?,21?,27-,28+/m1/s1.
What are the key properties of 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid has a molecular weight of 696.69 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 42633887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).