N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide

C19H18F2N6O — CID 142487125

IUPACN-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CCC4)cnc3n2)c1)N1CC(F)C1
InChIInChI=1S/C19H18F2N6O/c20-13-10-26(11-13)19(28)23-14-2-3-16(21)17(7-14)27-9-12-6-15(25-4-1-5-25)8-22-18(12)24-27/h2-3,6-9,13H,1,4-5,10-11H2,(H,23,28)
InChIKeyVTTCQVXYEDKZJQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.96
Rot. Bonds3

About N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide

N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide (PubChem CID 142487125) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
PubChem CID142487125
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC NameN-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CCC4)cnc3n2)c1)N1CC(F)C1
InChIInChI=1S/C19H18F2N6O/c20-13-10-26(11-13)19(28)23-14-2-3-16(21)17(7-14)27-9-12-6-15(25-4-1-5-25)8-22-18(12)24-27/h2-3,6-9,13H,1,4-5,10-11H2,(H,23,28)
InChIKeyVTTCQVXYEDKZJQ-UHFFFAOYSA-N
XLogP2.96
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(5-chloropyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487033
(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
3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487118
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
N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 151607421
(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-cyclopropylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]azetidine-1-carboxamide
CID 142486932
(3R)-N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoropyrrolidine-1-carboxamide
CID 142486956
N-[3-[5-(cyclobutylmethyl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]azetidine-1-carboxamide
CID 142487124
N-[4-fluoro-3-[5-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487092
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The IUPAC name of N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide (CID 142487125) is N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide.
What is the SMILES notation for N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The canonical SMILES for N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide is O=C(Nc1ccc(F)c(-n2cc3cc(N4CCC4)cnc3n2)c1)N1CC(F)C1.
What is the InChIKey of N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The InChIKey is VTTCQVXYEDKZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c20-13-10-26(11-13)19(28)23-14-2-3-16(21)17(7-14)27-9-12-6-15(25-4-1-5-25)8-22-18(12)24-27/h2-3,6-9,13H,1,4-5,10-11H2,(H,23,28).
What are the key properties of N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide is sourced from PubChem (CID 142487125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).