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

C35H43F6N7O3 — CID 42635672

IUPACmethyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-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)N(CC)CC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H43F6N7O3/c1-5-29-14-30(21-48(29)33(50)46(6-2)18-22-7-9-24(10-8-22)31(49)51-4)47(32-42-15-25(16-43-32)26-17-44-45(3)20-26)19-23-11-27(34(36,37)38)13-28(12-23)35(39,40)41/h11-13,15-17,20,22,24,29-30H,5-10,14,18-19,21H2,1-4H3/t22?,24?,29-,30+/m1/s1
InChIKeyXSFKIDKGHRSZNO-ADTIPXNFSA-N
MW723.76 g/mol
LogP7.20
Rot. Bonds10

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

methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 42635672) has the molecular formula C35H43F6N7O3 and a molecular weight of 723.76 g/mol. Its IUPAC name is methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate
PubChem CID42635672
Molecular FormulaC35H43F6N7O3
Molecular Weight723.76 g/mol
Exact Mass723.33
IUPAC Namemethyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-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)N(CC)CC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H43F6N7O3/c1-5-29-14-30(21-48(29)33(50)46(6-2)18-22-7-9-24(10-8-22)31(49)51-4)47(32-42-15-25(16-43-32)26-17-44-45(3)20-26)19-23-11-27(34(36,37)38)13-28(12-23)35(39,40)41/h11-13,15-17,20,22,24,29-30H,5-10,14,18-19,21H2,1-4H3/t22?,24?,29-,30+/m1/s1
InChIKeyXSFKIDKGHRSZNO-ADTIPXNFSA-N
XLogP7.20
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.76
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate (CID 42635672) is methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-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)N(CC)CC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is XSFKIDKGHRSZNO-ADTIPXNFSA-N. The full InChI is InChI=1S/C35H43F6N7O3/c1-5-29-14-30(21-48(29)33(50)46(6-2)18-22-7-9-24(10-8-22)31(49)51-4)47(32-42-15-25(16-43-32)26-17-44-45(3)20-26)19-23-11-27(34(36,37)38)13-28(12-23)35(39,40)41/h11-13,15-17,20,22,24,29-30H,5-10,14,18-19,21H2,1-4H3/t22?,24?,29-,30+/m1/s1.
What are the key properties of methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 723.76 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 42635672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).