tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate

C35H35F2N5O2 — CID 10416080

IUPACtert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C35H35F2N5O2/c1-35(2,3)44-34(43)41-19-14-23(15-20-41)16-21-42-33-29(22-39-42)30(24-4-8-27(36)9-5-24)31(25-12-17-38-18-13-25)32(40-33)26-6-10-28(37)11-7-26/h4-13,17-18,22-23H,14-16,19-21H2,1-3H3
InChIKeyKBYDFXHTGKFEHF-UHFFFAOYSA-N
MW595.69 g/mol
LogP8.14
Rot. Bonds6

About tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 10416080) has the molecular formula C35H35F2N5O2 and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID10416080
Molecular FormulaC35H35F2N5O2
Molecular Weight595.69 g/mol
Exact Mass595.28
IUPAC Nametert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C35H35F2N5O2/c1-35(2,3)44-34(43)41-19-14-23(15-20-41)16-21-42-33-29(22-39-42)30(24-4-8-27(36)9-5-24)31(25-12-17-38-18-13-25)32(40-33)26-6-10-28(37)11-7-26/h4-13,17-18,22-23H,14-16,19-21H2,1-3H3
InChIKeyKBYDFXHTGKFEHF-UHFFFAOYSA-N
XLogP8.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate (CID 10416080) is tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is KBYDFXHTGKFEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O2/c1-35(2,3)44-34(43)41-19-14-23(15-20-41)16-21-42-33-29(22-39-42)30(24-4-8-27(36)9-5-24)31(25-12-17-38-18-13-25)32(40-33)26-6-10-28(37)11-7-26/h4-13,17-18,22-23H,14-16,19-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 595.69 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10416080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).