2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile

C51H48ClF11N18 — CID 176697636

IUPAC2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(C(F)(F)F)c3c2)CC1.Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C26H24F7N9.C25H24ClF4N9/c1-23(2,3)42-20(26(31,32)33)16-9-15(12-35-21(16)39-42)18-19(14(11-34)10-17(37-18)25(28,29)30)41-7-5-24(27,6-8-41)22-38-36-13-40(22)4;1-23(2,3)39-20(26)16-9-15(12-32-21(16)36-39)18-19(14(11-31)10-17(34-18)25(28,29)30)38-7-5-24(27,6-8-38)22-35-33-13-37(22)4/h9-10,12-13H,5-8H2,1-4H3;9-10,12-13H,5-8H2,1-4H3
InChIKeyGWGMRYPGLVFZKZ-UHFFFAOYSA-N
MW1157.50 g/mol
LogP11.14
Rot. Bonds6

About 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile

2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile (PubChem CID 176697636) has the molecular formula C51H48ClF11N18 and a molecular weight of 1157.50 g/mol. Its IUPAC name is 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile
PubChem CID176697636
Molecular FormulaC51H48ClF11N18
Molecular Weight1157.50 g/mol
Exact Mass1156.38
IUPAC Name2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(C(F)(F)F)c3c2)CC1.Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C26H24F7N9.C25H24ClF4N9/c1-23(2,3)42-20(26(31,32)33)16-9-15(12-35-21(16)39-42)18-19(14(11-34)10-17(37-18)25(28,29)30)41-7-5-24(27,6-8-41)22-38-36-13-40(22)4;1-23(2,3)39-20(26)16-9-15(12-32-21(16)36-39)18-19(14(11-31)10-17(34-18)25(28,29)30)38-7-5-24(27,6-8-38)22-35-33-13-37(22)4/h9-10,12-13H,5-8H2,1-4H3;9-10,12-13H,5-8H2,1-4H3
InChIKeyGWGMRYPGLVFZKZ-UHFFFAOYSA-N
XLogP11.14
TPSA202.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.50
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The IUPAC name of 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile (CID 176697636) is 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(C(F)(F)F)c3c2)CC1.Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1.
What is the InChIKey of 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The InChIKey is GWGMRYPGLVFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N9.C25H24ClF4N9/c1-23(2,3)42-20(26(31,32)33)16-9-15(12-35-21(16)39-42)18-19(14(11-34)10-17(37-18)25(28,29)30)41-7-5-24(27,6-8-41)22-38-36-13-40(22)4;1-23(2,3)39-20(26)16-9-15(12-32-21(16)36-39)18-19(14(11-31)10-17(34-18)25(28,29)30)38-7-5-24(27,6-8-38)22-35-33-13-37(22)4/h9-10,12-13H,5-8H2,1-4H3;9-10,12-13H,5-8H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile?
2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile has a molecular weight of 1157.50 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-3-chloropyrazolo[3,4-b]pyridin-5-yl)-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile;2-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 176697636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).