(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

C23H20ClF2N7O2 — CID 136992764

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(-c2cnc[nH]2)c2ccncc21
InChIInChI=1S/C23H20ClF2N7O2/c24-16-3-1-2-13(21(16)26)7-29-23(35)18-6-14(25)10-32(18)20(34)11-33-19-9-27-5-4-15(19)22(31-33)17-8-28-12-30-17/h1-5,8-9,12,14,18H,6-7,10-11H2,(H,28,30)(H,29,35)/t14-,18+/m1/s1
InChIKeyFFAKMOTUEYVRJQ-KDOFPFPSSA-N
MW499.91 g/mol
LogP2.87
Rot. Bonds6

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 136992764) has the molecular formula C23H20ClF2N7O2 and a molecular weight of 499.91 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID136992764
Molecular FormulaC23H20ClF2N7O2
Molecular Weight499.91 g/mol
Exact Mass499.13
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(-c2cnc[nH]2)c2ccncc21
InChIInChI=1S/C23H20ClF2N7O2/c24-16-3-1-2-13(21(16)26)7-29-23(35)18-6-14(25)10-32(18)20(34)11-33-19-9-27-5-4-15(19)22(31-33)17-8-28-12-30-17/h1-5,8-9,12,14,18H,6-7,10-11H2,(H,28,30)(H,29,35)/t14-,18+/m1/s1
InChIKeyFFAKMOTUEYVRJQ-KDOFPFPSSA-N
XLogP2.87
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 136992764) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(-c2cnc[nH]2)c2ccncc21.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FFAKMOTUEYVRJQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H20ClF2N7O2/c24-16-3-1-2-13(21(16)26)7-29-23(35)18-6-14(25)10-32(18)20(34)11-33-19-9-27-5-4-15(19)22(31-33)17-8-28-12-30-17/h1-5,8-9,12,14,18H,6-7,10-11H2,(H,28,30)(H,29,35)/t14-,18+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 499.91 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(1H-imidazol-5-yl)pyrazolo[5,4-c]pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).