[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

C26H29F2N5O2 — CID 55760504

IUPAC[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c12
InChIInChI=1S/C26H29F2N5O2/c1-15-22-18(14-21(16-5-6-16)29-23(22)33(30-15)26(2,3)4)25(35)32-11-9-31(10-12-32)24(34)17-7-8-19(27)20(28)13-17/h7-8,13-14,16H,5-6,9-12H2,1-4H3
InChIKeyNPUBZTYSIVMLKO-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.25
Rot. Bonds3

About [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 55760504) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID55760504
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c12
InChIInChI=1S/C26H29F2N5O2/c1-15-22-18(14-21(16-5-6-16)29-23(22)33(30-15)26(2,3)4)25(35)32-11-9-31(10-12-32)24(34)17-7-8-19(27)20(28)13-17/h7-8,13-14,16H,5-6,9-12H2,1-4H3
InChIKeyNPUBZTYSIVMLKO-UHFFFAOYSA-N
XLogP4.25
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 55760504) is [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c12.
What is the InChIKey of [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is NPUBZTYSIVMLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15-22-18(14-21(16-5-6-16)29-23(22)33(30-15)26(2,3)4)25(35)32-11-9-31(10-12-32)24(34)17-7-8-19(27)20(28)13-17/h7-8,13-14,16H,5-6,9-12H2,1-4H3.
What are the key properties of [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 481.55 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 55760504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).