4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C27H34N6O — CID 55840032

IUPAC4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c12
InChIInChI=1S/C27H34N6O/c1-18(2)23-16-22(24-19(3)30-33(25(24)29-23)27(4,5)6)26(34)32-13-7-12-31(14-15-32)21-10-8-20(17-28)9-11-21/h8-11,16,18H,7,12-15H2,1-6H3
InChIKeyYVNNWGGFPXMBGT-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.84
Rot. Bonds3

About 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55840032) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55840032
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c12
InChIInChI=1S/C27H34N6O/c1-18(2)23-16-22(24-19(3)30-33(25(24)29-23)27(4,5)6)26(34)32-13-7-12-31(14-15-32)21-10-8-20(17-28)9-11-21/h8-11,16,18H,7,12-15H2,1-6H3
InChIKeyYVNNWGGFPXMBGT-UHFFFAOYSA-N
XLogP4.84
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55840032) is 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c12.
What is the InChIKey of 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is YVNNWGGFPXMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-18(2)23-16-22(24-19(3)30-33(25(24)29-23)27(4,5)6)26(34)32-13-7-12-31(14-15-32)21-10-8-20(17-28)9-11-21/h8-11,16,18H,7,12-15H2,1-6H3.
What are the key properties of 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 458.61 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55840032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).