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

C32H36F6N6O4 — CID 42633700

IUPAC4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic 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(C(=O)O)CC1
InChIInChI=1S/C32H36F6N6O4/c1-3-26-11-27(17-44(26)30(47)48-18-19-4-6-21(7-5-19)28(45)46)43(29-39-12-22(13-40-29)23-14-41-42(2)16-23)15-20-8-24(31(33,34)35)10-25(9-20)32(36,37)38/h8-10,12-14,16,19,21,26-27H,3-7,11,15,17-18H2,1-2H3,(H,45,46)/t19?,21?,26-,27+/m1/s1
InChIKeyNJECEYAABZXRFG-HXMDOWHFSA-N
MW682.67 g/mol
LogP6.80
Rot. Bonds9

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

4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 42633700) has the molecular formula C32H36F6N6O4 and a molecular weight of 682.67 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID42633700
Molecular FormulaC32H36F6N6O4
Molecular Weight682.67 g/mol
Exact Mass682.27
IUPAC Name4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic 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(C(=O)O)CC1
InChIInChI=1S/C32H36F6N6O4/c1-3-26-11-27(17-44(26)30(47)48-18-19-4-6-21(7-5-19)28(45)46)43(29-39-12-22(13-40-29)23-14-41-42(2)16-23)15-20-8-24(31(33,34)35)10-25(9-20)32(36,37)38/h8-10,12-14,16,19,21,26-27H,3-7,11,15,17-18H2,1-2H3,(H,45,46)/t19?,21?,26-,27+/m1/s1
InChIKeyNJECEYAABZXRFG-HXMDOWHFSA-N
XLogP6.80
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 42633700) is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic 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(C(=O)O)CC1.
What is the InChIKey of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NJECEYAABZXRFG-HXMDOWHFSA-N. The full InChI is InChI=1S/C32H36F6N6O4/c1-3-26-11-27(17-44(26)30(47)48-18-19-4-6-21(7-5-19)28(45)46)43(29-39-12-22(13-40-29)23-14-41-42(2)16-23)15-20-8-24(31(33,34)35)10-25(9-20)32(36,37)38/h8-10,12-14,16,19,21,26-27H,3-7,11,15,17-18H2,1-2H3,(H,45,46)/t19?,21?,26-,27+/m1/s1.
What are the key properties of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 682.67 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).