1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C23H23ClF2N6O4 — CID 71009700

IUPAC1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cccnc32)C[C@@H]1F
InChIInChI=1S/C23H23ClF2N6O4/c1-11(12-5-3-7-14(24)17(12)26)29-23(35)19-20(36-2)15(25)9-31(19)16(33)10-32-22-13(6-4-8-28-22)18(30-32)21(27)34/h3-8,11,15,19-20H,9-10H2,1-2H3,(H2,27,34)(H,29,35)/t11-,15+,19+,20-/m1/s1
InChIKeyJAMMGLIHTWJIQU-WXLQFUEISA-N
MW520.92 g/mol
LogP1.76
Rot. Bonds7

About 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 71009700) has the molecular formula C23H23ClF2N6O4 and a molecular weight of 520.92 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID71009700
Molecular FormulaC23H23ClF2N6O4
Molecular Weight520.92 g/mol
Exact Mass520.14
IUPAC Name1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cccnc32)C[C@@H]1F
InChIInChI=1S/C23H23ClF2N6O4/c1-11(12-5-3-7-14(24)17(12)26)29-23(35)19-20(36-2)15(25)9-31(19)16(33)10-32-22-13(6-4-8-28-22)18(30-32)21(27)34/h3-8,11,15,19-20H,9-10H2,1-2H3,(H2,27,34)(H,29,35)/t11-,15+,19+,20-/m1/s1
InChIKeyJAMMGLIHTWJIQU-WXLQFUEISA-N
XLogP1.76
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.92
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 71009700) is 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is CO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cccnc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is JAMMGLIHTWJIQU-WXLQFUEISA-N. The full InChI is InChI=1S/C23H23ClF2N6O4/c1-11(12-5-3-7-14(24)17(12)26)29-23(35)19-20(36-2)15(25)9-31(19)16(33)10-32-22-13(6-4-8-28-22)18(30-32)21(27)34/h3-8,11,15,19-20H,9-10H2,1-2H3,(H2,27,34)(H,29,35)/t11-,15+,19+,20-/m1/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 520.92 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 71009700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).