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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile

C27H31ClFN9O — CID 176641589

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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cc(C(C)(C)O)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C27H31ClFN9O/c1-25(2,3)38-22(28)18-11-17(14-31-23(18)35-38)20-21(16(13-30)12-19(33-20)26(4,5)39)37-9-7-27(29,8-10-37)24-34-32-15-36(24)6/h11-12,14-15,39H,7-10H2,1-6H3
InChIKeyGOTMXNYSTBYHTE-UHFFFAOYSA-N
MW552.06 g/mol
LogP4.59
Rot. Bonds4

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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile (PubChem CID 176641589) has the molecular formula C27H31ClFN9O and a molecular weight of 552.06 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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile
PubChem CID176641589
Molecular FormulaC27H31ClFN9O
Molecular Weight552.06 g/mol
Exact Mass551.23
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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile
SMILESCn1cnnc1C1(F)CCN(c2c(C#N)cc(C(C)(C)O)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C27H31ClFN9O/c1-25(2,3)38-22(28)18-11-17(14-31-23(18)35-38)20-21(16(13-30)12-19(33-20)26(4,5)39)37-9-7-27(29,8-10-37)24-34-32-15-36(24)6/h11-12,14-15,39H,7-10H2,1-6H3
InChIKeyGOTMXNYSTBYHTE-UHFFFAOYSA-N
XLogP4.59
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile (CID 176641589) 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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(C)(C)O)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile?
The InChIKey is GOTMXNYSTBYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN9O/c1-25(2,3)38-22(28)18-11-17(14-31-23(18)35-38)20-21(16(13-30)12-19(33-20)26(4,5)39)37-9-7-27(29,8-10-37)24-34-32-15-36(24)6/h11-12,14-15,39H,7-10H2,1-6H3.
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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile has a molecular weight of 552.06 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-hydroxypropan-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 176641589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).