4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid

C35H37F9N6O3 — CID 24852434

IUPAC4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([C@H]2CCCN2c2ncc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC1
InChIInChI=1S/C35H37F9N6O3/c36-33(37,38)25-12-21(13-26(15-25)34(39,40)41)19-49(32-46-17-28(18-47-32)48-8-10-53-11-9-48)20-24-14-27(35(42,43)44)16-45-30(24)50-7-1-2-29(50)22-3-5-23(6-4-22)31(51)52/h12-18,22-23,29H,1-11,19-20H2,(H,51,52)/t22?,23?,29-/m1/s1
InChIKeyZRTCNPCXHOMWHH-RZRYPWFSSA-N
MW760.70 g/mol
LogP7.83
Rot. Bonds9

About 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid

4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 24852434) has the molecular formula C35H37F9N6O3 and a molecular weight of 760.70 g/mol. Its IUPAC name is 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID24852434
Molecular FormulaC35H37F9N6O3
Molecular Weight760.70 g/mol
Exact Mass760.28
IUPAC Name4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([C@H]2CCCN2c2ncc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC1
InChIInChI=1S/C35H37F9N6O3/c36-33(37,38)25-12-21(13-26(15-25)34(39,40)41)19-49(32-46-17-28(18-47-32)48-8-10-53-11-9-48)20-24-14-27(35(42,43)44)16-45-30(24)50-7-1-2-29(50)22-3-5-23(6-4-22)31(51)52/h12-18,22-23,29H,1-11,19-20H2,(H,51,52)/t22?,23?,29-/m1/s1
InChIKeyZRTCNPCXHOMWHH-RZRYPWFSSA-N
XLogP7.83
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.70
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid (CID 24852434) is 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC([C@H]2CCCN2c2ncc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC1.
What is the InChIKey of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRTCNPCXHOMWHH-RZRYPWFSSA-N. The full InChI is InChI=1S/C35H37F9N6O3/c36-33(37,38)25-12-21(13-26(15-25)34(39,40)41)19-49(32-46-17-28(18-47-32)48-8-10-53-11-9-48)20-24-14-27(35(42,43)44)16-45-30(24)50-7-1-2-29(50)22-3-5-23(6-4-22)31(51)52/h12-18,22-23,29H,1-11,19-20H2,(H,51,52)/t22?,23?,29-/m1/s1.
What are the key properties of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?
4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 760.70 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24852434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).