(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

C18H14F5N5O — CID 146465457

IUPAC(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(C(F)(F)F)cnc3n2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C18H14F5N5O/c19-12-3-4-27(9-12)17(29)25-13-1-2-14(20)15(6-13)28-8-10-5-11(18(21,22)23)7-24-16(10)26-28/h1-2,5-8,12H,3-4,9H2,(H,25,29)/t12-/m1/s1
InChIKeyVJVPYYPYYPJOPV-GFCCVEGCSA-N
MW411.33 g/mol
LogP4.15
Rot. Bonds2

About (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 146465457) has the molecular formula C18H14F5N5O and a molecular weight of 411.33 g/mol. Its IUPAC name is (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID146465457
Molecular FormulaC18H14F5N5O
Molecular Weight411.33 g/mol
Exact Mass411.11
IUPAC Name(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(C(F)(F)F)cnc3n2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C18H14F5N5O/c19-12-3-4-27(9-12)17(29)25-13-1-2-14(20)15(6-13)28-8-10-5-11(18(21,22)23)7-24-16(10)26-28/h1-2,5-8,12H,3-4,9H2,(H,25,29)/t12-/m1/s1
InChIKeyVJVPYYPYYPJOPV-GFCCVEGCSA-N
XLogP4.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-[3-(5-chloropyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487033
N-[3-[5-(azetidin-1-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487125
(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-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-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
N-[3-[5-[bis(trideuteriomethyl)amino]pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 151607421
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-(cyclobutylmethyl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]azetidine-1-carboxamide
CID 142487124
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-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 146465457) is (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-n2cc3cc(C(F)(F)F)cnc3n2)c1)N1CC[C@@H](F)C1.
What is the InChIKey of (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is VJVPYYPYYPJOPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14F5N5O/c19-12-3-4-27(9-12)17(29)25-13-1-2-14(20)15(6-13)28-8-10-5-11(18(21,22)23)7-24-16(10)26-28/h1-2,5-8,12H,3-4,9H2,(H,25,29)/t12-/m1/s1.
What are the key properties of (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 411.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146465457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).