methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate

C24H23F5N8O2 — CID 170646240

IUPACmethyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2ncn([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c2n1
InChIInChI=1S/C24H23F5N8O2/c1-39-22(38)18-6-5-17-21(34-18)37(12-31-17)15-4-2-3-14(7-15)33-23-30-9-16(24(27,28)29)20(35-23)13-8-32-36(10-13)11-19(25)26/h5-6,8-10,12,14-15,19H,2-4,7,11H2,1H3,(H,30,33,35)/t14-,15+/m1/s1
InChIKeyYXIAEMUDLZMACL-CABCVRRESA-N
MW550.49 g/mol
LogP4.75
Rot. Bonds7

About methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 170646240) has the molecular formula C24H23F5N8O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID170646240
Molecular FormulaC24H23F5N8O2
Molecular Weight550.49 g/mol
Exact Mass550.19
IUPAC Namemethyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2ncn([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c2n1
InChIInChI=1S/C24H23F5N8O2/c1-39-22(38)18-6-5-17-21(34-18)37(12-31-17)15-4-2-3-14(7-15)33-23-30-9-16(24(27,28)29)20(35-23)13-8-32-36(10-13)11-19(25)26/h5-6,8-10,12,14-15,19H,2-4,7,11H2,1H3,(H,30,33,35)/t14-,15+/m1/s1
InChIKeyYXIAEMUDLZMACL-CABCVRRESA-N
XLogP4.75
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 170646240) is methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2ncn([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c2n1.
What is the InChIKey of methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is YXIAEMUDLZMACL-CABCVRRESA-N. The full InChI is InChI=1S/C24H23F5N8O2/c1-39-22(38)18-6-5-17-21(34-18)37(12-31-17)15-4-2-3-14(7-15)33-23-30-9-16(24(27,28)29)20(35-23)13-8-32-36(10-13)11-19(25)26/h5-6,8-10,12,14-15,19H,2-4,7,11H2,1H3,(H,30,33,35)/t14-,15+/m1/s1.
What are the key properties of methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate?
methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 550.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 170646240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).