(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide

C28H26FN9O3 — CID 126622866

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3ncccc23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H26FN9O3/c1-15(39)25-21-9-17(18-11-31-16(2)32-12-18)6-7-22(21)38(34-25)14-24(40)37-13-19(29)10-23(37)28(41)33-26-20-5-4-8-30-27(20)36(3)35-26/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,33,35,41)/t19-,23+/m1/s1
InChIKeyNXKKBEOWKZZMIA-XXBNENTESA-N
MW555.57 g/mol
LogP2.86
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide (PubChem CID 126622866) has the molecular formula C28H26FN9O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide
PubChem CID126622866
Molecular FormulaC28H26FN9O3
Molecular Weight555.57 g/mol
Exact Mass555.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3ncccc23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H26FN9O3/c1-15(39)25-21-9-17(18-11-31-16(2)32-12-18)6-7-22(21)38(34-25)14-24(40)37-13-19(29)10-23(37)28(41)33-26-20-5-4-8-30-27(20)36(3)35-26/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,33,35,41)/t19-,23+/m1/s1
InChIKeyNXKKBEOWKZZMIA-XXBNENTESA-N
XLogP2.86
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide (CID 126622866) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3ncccc23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is NXKKBEOWKZZMIA-XXBNENTESA-N. The full InChI is InChI=1S/C28H26FN9O3/c1-15(39)25-21-9-17(18-11-31-16(2)32-12-18)6-7-22(21)38(34-25)14-24(40)37-13-19(29)10-23(37)28(41)33-26-20-5-4-8-30-27(20)36(3)35-26/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,33,35,41)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 555.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).