(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide

C29H25F3N8O4 — CID 126623153

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H25F3N8O4/c1-15-8-24-33-11-18(12-40(24)36-15)17-6-7-21-20(9-17)27(16(2)41)37-39(21)14-26(42)38-13-19(30)10-22(38)28(43)35-23-4-3-5-25(34-23)44-29(31)32/h3-9,11-12,19,22,29H,10,13-14H2,1-2H3,(H,34,35,43)/t19-,22+/m1/s1
InChIKeyDYJXGDDZBYHXQX-KNQAVFIVSA-N
MW606.57 g/mol
LogP3.83
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623153) has the molecular formula C29H25F3N8O4 and a molecular weight of 606.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623153
Molecular FormulaC29H25F3N8O4
Molecular Weight606.57 g/mol
Exact Mass606.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H25F3N8O4/c1-15-8-24-33-11-18(12-40(24)36-15)17-6-7-21-20(9-17)27(16(2)41)37-39(21)14-26(42)38-13-19(30)10-22(38)28(43)35-23-4-3-5-25(34-23)44-29(31)32/h3-9,11-12,19,22,29H,10,13-14H2,1-2H3,(H,34,35,43)/t19-,22+/m1/s1
InChIKeyDYJXGDDZBYHXQX-KNQAVFIVSA-N
XLogP3.83
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623153) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DYJXGDDZBYHXQX-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H25F3N8O4/c1-15-8-24-33-11-18(12-40(24)36-15)17-6-7-21-20(9-17)27(16(2)41)37-39(21)14-26(42)38-13-19(30)10-22(38)28(43)35-23-4-3-5-25(34-23)44-29(31)32/h3-9,11-12,19,22,29H,10,13-14H2,1-2H3,(H,34,35,43)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 606.57 g/mol, XLogP of 3.83, 8 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).