(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C29H23F4N7O4 — CID 126643106

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)27-19-9-16(17-11-34-24-7-8-35-40(24)12-17)5-6-21(19)39(37-27)14-25(42)38-13-18(30)10-22(38)28(43)36-20-3-2-4-23(26(20)31)44-29(32)33/h2-9,11-12,18,22,29H,10,13-14H2,1H3,(H,36,43)/t18-,22+/m1/s1
InChIKeyNUOWQTQIQBFPQZ-GCJKJVERSA-N
MW609.54 g/mol
LogP4.27
Rot. Bonds8

About (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643106) has the molecular formula C29H23F4N7O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643106
Molecular FormulaC29H23F4N7O4
Molecular Weight609.54 g/mol
Exact Mass609.17
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)27-19-9-16(17-11-34-24-7-8-35-40(24)12-17)5-6-21(19)39(37-27)14-25(42)38-13-18(30)10-22(38)28(43)36-20-3-2-4-23(26(20)31)44-29(32)33/h2-9,11-12,18,22,29H,10,13-14H2,1H3,(H,36,43)/t18-,22+/m1/s1
InChIKeyNUOWQTQIQBFPQZ-GCJKJVERSA-N
XLogP4.27
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643106) is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4ccnn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NUOWQTQIQBFPQZ-GCJKJVERSA-N. The full InChI is InChI=1S/C29H23F4N7O4/c1-15(41)27-19-9-16(17-11-34-24-7-8-35-40(24)12-17)5-6-21(19)39(37-27)14-25(42)38-13-18(30)10-22(38)28(43)36-20-3-2-4-23(26(20)31)44-29(32)33/h2-9,11-12,18,22,29H,10,13-14H2,1H3,(H,36,43)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).