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

C26H23F2N7O3 — CID 126643046

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23F2N7O3/c1-14(36)25-20-7-16(17-9-29-15(2)30-10-17)3-5-21(20)35(33-25)13-24(37)34-12-19(28)8-22(34)26(38)32-23-6-4-18(27)11-31-23/h3-7,9-11,19,22H,8,12-13H2,1-2H3,(H,31,32,38)/t19-,22+/m1/s1
InChIKeyFULYIYKNTIPEDI-KNQAVFIVSA-N
MW519.51 g/mol
LogP3.12
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 126643046) has the molecular formula C26H23F2N7O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID126643046
Molecular FormulaC26H23F2N7O3
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23F2N7O3/c1-14(36)25-20-7-16(17-9-29-15(2)30-10-17)3-5-21(20)35(33-25)13-24(37)34-12-19(28)8-22(34)26(38)32-23-6-4-18(27)11-31-23/h3-7,9-11,19,22H,8,12-13H2,1-2H3,(H,31,32,38)/t19-,22+/m1/s1
InChIKeyFULYIYKNTIPEDI-KNQAVFIVSA-N
XLogP3.12
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide (CID 126643046) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)cn2)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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is FULYIYKNTIPEDI-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H23F2N7O3/c1-14(36)25-20-7-16(17-9-29-15(2)30-10-17)3-5-21(20)35(33-25)13-24(37)34-12-19(28)8-22(34)26(38)32-23-6-4-18(27)11-31-23/h3-7,9-11,19,22H,8,12-13H2,1-2H3,(H,31,32,38)/t19-,22+/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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).