butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate

C36H38F2N6O2 — CID 67014705

IUPACbutyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C36H38F2N6O2/c1-2-3-23-46-36(45)40-30-15-21-43(22-16-30)19-4-20-44-24-31-32(25-5-9-28(37)10-6-25)33(26-13-17-39-18-14-26)34(41-35(31)42-44)27-7-11-29(38)12-8-27/h5-14,17-18,24,30H,2-4,15-16,19-23H2,1H3,(H,40,45)
InChIKeySTPBJOIVUGDBOW-UHFFFAOYSA-N
MW624.74 g/mol
LogP7.49
Rot. Bonds11

About butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate

butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate (PubChem CID 67014705) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate
PubChem CID67014705
Molecular FormulaC36H38F2N6O2
Molecular Weight624.74 g/mol
Exact Mass624.30
IUPAC Namebutyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C36H38F2N6O2/c1-2-3-23-46-36(45)40-30-15-21-43(22-16-30)19-4-20-44-24-31-32(25-5-9-28(37)10-6-25)33(26-13-17-39-18-14-26)34(41-35(31)42-44)27-7-11-29(38)12-8-27/h5-14,17-18,24,30H,2-4,15-16,19-23H2,1H3,(H,40,45)
InChIKeySTPBJOIVUGDBOW-UHFFFAOYSA-N
XLogP7.49
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate (CID 67014705) is butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1.
What is the InChIKey of butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate?
The InChIKey is STPBJOIVUGDBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-2-3-23-46-36(45)40-30-15-21-43(22-16-30)19-4-20-44-24-31-32(25-5-9-28(37)10-6-25)33(26-13-17-39-18-14-26)34(41-35(31)42-44)27-7-11-29(38)12-8-27/h5-14,17-18,24,30H,2-4,15-16,19-23H2,1H3,(H,40,45).
What are the key properties of butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate?
butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate has a molecular weight of 624.74 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67014705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).