5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine

C34H41F6N7O3S — CID 25012935

IUPAC5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
SMILESCCN(CC1CCCC1)c1nc2c(cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(C)nn2C
InChIInChI=1S/C34H41F6N7O3S/c1-6-46(19-23-9-7-8-10-23)30-25(15-29-21(2)44-45(4)31(29)43-30)20-47(32-41-17-28(18-42-32)50-11-12-51(5,48)49)22(3)24-13-26(33(35,36)37)16-27(14-24)34(38,39)40/h13-18,22-23H,6-12,19-20H2,1-5H3
InChIKeyWXZBZRGHPMIMGZ-UHFFFAOYSA-N
MW741.80 g/mol
LogP7.31
Rot. Bonds13

About 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine

5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (PubChem CID 25012935) has the molecular formula C34H41F6N7O3S and a molecular weight of 741.80 g/mol. Its IUPAC name is 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine.

Molecular Properties

Compound Name5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
PubChem CID25012935
Molecular FormulaC34H41F6N7O3S
Molecular Weight741.80 g/mol
Exact Mass741.29
IUPAC Name5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
SMILESCCN(CC1CCCC1)c1nc2c(cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(C)nn2C
InChIInChI=1S/C34H41F6N7O3S/c1-6-46(19-23-9-7-8-10-23)30-25(15-29-21(2)44-45(4)31(29)43-30)20-47(32-41-17-28(18-42-32)50-11-12-51(5,48)49)22(3)24-13-26(33(35,36)37)16-27(14-24)34(38,39)40/h13-18,22-23H,6-12,19-20H2,1-5H3
InChIKeyWXZBZRGHPMIMGZ-UHFFFAOYSA-N
XLogP7.31
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?
The IUPAC name of 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine (CID 25012935) is 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine.
What is the SMILES notation for 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?
The canonical SMILES for 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is CCN(CC1CCCC1)c1nc2c(cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(C)nn2C.
What is the InChIKey of 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?
The InChIKey is WXZBZRGHPMIMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F6N7O3S/c1-6-46(19-23-9-7-8-10-23)30-25(15-29-21(2)44-45(4)31(29)43-30)20-47(32-41-17-28(18-42-32)50-11-12-51(5,48)49)22(3)24-13-26(33(35,36)37)16-27(14-24)34(38,39)40/h13-18,22-23H,6-12,19-20H2,1-5H3.
What are the key properties of 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine?
5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine has a molecular weight of 741.80 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 25012935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).