(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

C24H24ClF2N5O4 — CID 71042598

IUPAC(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(C)=O)c3cccnc32)C[C@@H]1F
InChIInChI=1S/C24H24ClF2N5O4/c1-12(14-6-4-8-16(25)19(14)27)29-24(35)21-22(36-3)17(26)10-31(21)18(34)11-32-23-15(7-5-9-28-23)20(30-32)13(2)33/h4-9,12,17,21-22H,10-11H2,1-3H3,(H,29,35)/t12-,17+,21+,22-/m1/s1
InChIKeyWQZXYRBQLCDQEB-QFOAWXABSA-N
MW519.94 g/mol
LogP2.87
Rot. Bonds7

About (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 71042598) has the molecular formula C24H24ClF2N5O4 and a molecular weight of 519.94 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID71042598
Molecular FormulaC24H24ClF2N5O4
Molecular Weight519.94 g/mol
Exact Mass519.15
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(C)=O)c3cccnc32)C[C@@H]1F
InChIInChI=1S/C24H24ClF2N5O4/c1-12(14-6-4-8-16(25)19(14)27)29-24(35)21-22(36-3)17(26)10-31(21)18(34)11-32-23-15(7-5-9-28-23)20(30-32)13(2)33/h4-9,12,17,21-22H,10-11H2,1-3H3,(H,29,35)/t12-,17+,21+,22-/m1/s1
InChIKeyWQZXYRBQLCDQEB-QFOAWXABSA-N
XLogP2.87
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 71042598) is (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2nc(C(C)=O)c3cccnc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is WQZXYRBQLCDQEB-QFOAWXABSA-N. The full InChI is InChI=1S/C24H24ClF2N5O4/c1-12(14-6-4-8-16(25)19(14)27)29-24(35)21-22(36-3)17(26)10-31(21)18(34)11-32-23-15(7-5-9-28-23)20(30-32)13(2)33/h4-9,12,17,21-22H,10-11H2,1-3H3,(H,29,35)/t12-,17+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 519.94 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71042598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).