tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate

C26H32FN5O3 — CID 55801961

IUPACtert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(NC(=O)OC(C)(C)C)c3)c12
InChIInChI=1S/C26H32FN5O3/c1-14-21-17(13-19(15-8-9-15)29-22(21)32(31-14)25(2,3)4)23(33)28-16-10-11-18(27)20(12-16)30-24(34)35-26(5,6)7/h10-13,15H,8-9H2,1-7H3,(H,28,33)(H,30,34)
InChIKeyYZAIJGMITNYMLL-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate (PubChem CID 55801961) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate
PubChem CID55801961
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Nametert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(NC(=O)OC(C)(C)C)c3)c12
InChIInChI=1S/C26H32FN5O3/c1-14-21-17(13-19(15-8-9-15)29-22(21)32(31-14)25(2,3)4)23(33)28-16-10-11-18(27)20(12-16)30-24(34)35-26(5,6)7/h10-13,15H,8-9H2,1-7H3,(H,28,33)(H,30,34)
InChIKeyYZAIJGMITNYMLL-UHFFFAOYSA-N
XLogP6.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate (CID 55801961) is tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(NC(=O)OC(C)(C)C)c3)c12.
What is the InChIKey of tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate?
The InChIKey is YZAIJGMITNYMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-14-21-17(13-19(15-8-9-15)29-22(21)32(31-14)25(2,3)4)23(33)28-16-10-11-18(27)20(12-16)30-24(34)35-26(5,6)7/h10-13,15H,8-9H2,1-7H3,(H,28,33)(H,30,34).
What are the key properties of tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 55801961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).