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

C18H18F2N6O — CID 151607421

IUPACN-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
SMILES[2H]C([2H])([2H])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)C4)ccc3F)cc2c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H18F2N6O/c1-24(2)14-5-11-8-26(23-17(11)21-7-14)16-6-13(3-4-15(16)20)22-18(27)25-9-12(19)10-25/h3-8,12H,9-10H2,1-2H3,(H,22,27)/i1D3,2D3
InChIKeyQLTUDDVUIGHSBH-WFGJKAKNSA-N
MW378.42 g/mol
LogP2.81
Rot. Bonds5

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

N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide (PubChem CID 151607421) has the molecular formula C18H18F2N6O and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
PubChem CID151607421
Molecular FormulaC18H18F2N6O
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC NameN-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
SMILES[2H]C([2H])([2H])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)C4)ccc3F)cc2c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H18F2N6O/c1-24(2)14-5-11-8-26(23-17(11)21-7-14)16-6-13(3-4-15(16)20)22-18(27)25-9-12(19)10-25/h3-8,12H,9-10H2,1-2H3,(H,22,27)/i1D3,2D3
InChIKeyQLTUDDVUIGHSBH-WFGJKAKNSA-N
XLogP2.81
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.81
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
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-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487125
(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146465457
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
(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
CID 174017392
CID 174017392
(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-cyclopropylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]azetidine-1-carboxamide
CID 142486932
3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
CID 150693575
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878
N-[3-[5-(cyclobutylmethyl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]azetidine-1-carboxamide
CID 142487124

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The IUPAC name of N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide (CID 151607421) is N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide.
What is the SMILES notation for N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The canonical SMILES for N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide is [2H]C([2H])([2H])N(c1cnc2nn(-c3cc(NC(=O)N4CC(F)C4)ccc3F)cc2c1)C([2H])([2H])[2H].
What is the InChIKey of N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
The InChIKey is QLTUDDVUIGHSBH-WFGJKAKNSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-24(2)14-5-11-8-26(23-17(11)21-7-14)16-6-13(3-4-15(16)20)22-18(27)25-9-12(19)10-25/h3-8,12H,9-10H2,1-2H3,(H,22,27)/i1D3,2D3.
What are the key properties of N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide?
N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide is sourced from PubChem (CID 151607421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).