1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide

C40H38F4N10O3 — CID 167057717

IUPAC1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCN(C)C(=O)c1cnc2c(c1)c(N1CCC[C@@H]1c1cc(F)ccc1F)nn2C1C[C@H](c2cc(F)ccc2F)N(c2n[nH]c3ncc(C(=O)N4CC[C@H](O)C4)cc23)C1
InChIInChI=1S/C40H38F4N10O3/c1-50(2)39(56)21-13-30-36(46-18-21)54(49-38(30)52-10-3-4-33(52)27-14-23(41)5-7-31(27)43)25-16-34(28-15-24(42)6-8-32(28)44)53(19-25)37-29-12-22(17-45-35(29)47-48-37)40(57)51-11-9-26(55)20-51/h5-8,12-15,17-18,25-26,33-34,55H,3-4,9-11,16,19-20H2,1-2H3,(H,45,47,48)/t25?,26-,33+,34+/m0/s1
InChIKeyPVOFGADXDVDKFI-GPCXCWNXSA-N
MW782.80 g/mol
LogP5.70
Rot. Bonds7

About 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide

1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 167057717) has the molecular formula C40H38F4N10O3 and a molecular weight of 782.80 g/mol. Its IUPAC name is 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID167057717
Molecular FormulaC40H38F4N10O3
Molecular Weight782.80 g/mol
Exact Mass782.31
IUPAC Name1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCN(C)C(=O)c1cnc2c(c1)c(N1CCC[C@@H]1c1cc(F)ccc1F)nn2C1C[C@H](c2cc(F)ccc2F)N(c2n[nH]c3ncc(C(=O)N4CC[C@H](O)C4)cc23)C1
InChIInChI=1S/C40H38F4N10O3/c1-50(2)39(56)21-13-30-36(46-18-21)54(49-38(30)52-10-3-4-33(52)27-14-23(41)5-7-31(27)43)25-16-34(28-15-24(42)6-8-32(28)44)53(19-25)37-29-12-22(17-45-35(29)47-48-37)40(57)51-11-9-26(55)20-51/h5-8,12-15,17-18,25-26,33-34,55H,3-4,9-11,16,19-20H2,1-2H3,(H,45,47,48)/t25?,26-,33+,34+/m0/s1
InChIKeyPVOFGADXDVDKFI-GPCXCWNXSA-N
XLogP5.70
TPSA139.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide with MolForge

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Related Compounds

3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethyl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612387
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbutan-1-one
CID 165001860
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-4-hydroxypiperidine-1-carboxamide
CID 146612368
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboxamide
CID 146612385
(3S)-N-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-hydroxypyrrolidine-1-sulfinamide
CID 146611981
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]ethanone
CID 165094075
3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-pyridin-2-yl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 166876606
1-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 165017268
3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612014
[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 147868750
[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 118590398
3-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612383

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide (CID 167057717) is 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide is CN(C)C(=O)c1cnc2c(c1)c(N1CCC[C@@H]1c1cc(F)ccc1F)nn2C1C[C@H](c2cc(F)ccc2F)N(c2n[nH]c3ncc(C(=O)N4CC[C@H](O)C4)cc23)C1.
What is the InChIKey of 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is PVOFGADXDVDKFI-GPCXCWNXSA-N. The full InChI is InChI=1S/C40H38F4N10O3/c1-50(2)39(56)21-13-30-36(46-18-21)54(49-38(30)52-10-3-4-33(52)27-14-23(41)5-7-31(27)43)25-16-34(28-15-24(42)6-8-32(28)44)53(19-25)37-29-12-22(17-45-35(29)47-48-37)40(57)51-11-9-26(55)20-51/h5-8,12-15,17-18,25-26,33-34,55H,3-4,9-11,16,19-20H2,1-2H3,(H,45,47,48)/t25?,26-,33+,34+/m0/s1.
What are the key properties of 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide?
1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 782.80 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(2,5-difluorophenyl)-1-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 167057717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).