N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide

C22H23F4N7O — CID 137352273

IUPACN-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CCN(CC(F)(F)F)CC4)cnc3n2)c1)N1CCC1
InChIInChI=1S/C22H23F4N7O/c23-18-3-2-16(28-21(34)32-4-1-5-32)11-19(18)33-13-15-10-17(12-27-20(15)29-33)31-8-6-30(7-9-31)14-22(24,25)26/h2-3,10-13H,1,4-9,14H2,(H,28,34)
InChIKeyHYOHZCBTINQYGK-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.48
Rot. Bonds4

About N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide

N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide (PubChem CID 137352273) has the molecular formula C22H23F4N7O and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
PubChem CID137352273
Molecular FormulaC22H23F4N7O
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC NameN-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CCN(CC(F)(F)F)CC4)cnc3n2)c1)N1CCC1
InChIInChI=1S/C22H23F4N7O/c23-18-3-2-16(28-21(34)32-4-1-5-32)11-19(18)33-13-15-10-17(12-27-20(15)29-33)31-8-6-30(7-9-31)14-22(24,25)26/h2-3,10-13H,1,4-9,14H2,(H,28,34)
InChIKeyHYOHZCBTINQYGK-UHFFFAOYSA-N
XLogP3.48
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-3-[5-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487092
N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487125
N-[3-[5-(cyclobutylmethyl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]azetidine-1-carboxamide
CID 142487124
N-[3-(5-cyclopropylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]azetidine-1-carboxamide
CID 142486932
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878
(3R)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoropyrrolidine-1-carboxamide
CID 137352567
(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146465457
N-[3-(5-chloropyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487033
N-[4-fluoro-3-[5-(3-methyl-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 167133598
trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide
CID 142487121
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
N-[4-chloro-3-(5-pyridin-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]azetidine-1-carboxamide
CID 151976993

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide (CID 137352273) is N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide is O=C(Nc1ccc(F)c(-n2cc3cc(N4CCN(CC(F)(F)F)CC4)cnc3n2)c1)N1CCC1.
What is the InChIKey of N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The InChIKey is HYOHZCBTINQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O/c23-18-3-2-16(28-21(34)32-4-1-5-32)11-19(18)33-13-15-10-17(12-27-20(15)29-33)31-8-6-30(7-9-31)14-22(24,25)26/h2-3,10-13H,1,4-9,14H2,(H,28,34).
What are the key properties of N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 137352273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).