(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H26F4N6O5 — CID 126624117

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)OC(F)(F)O4)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H26F4N6O5/c1-17(45)32-24-10-19(21-13-39-18(2)40-14-21)6-8-26(24)44(42-32)16-30(46)43-15-22(35)12-27(43)33(47)41-25-5-3-4-23(31(25)36)20-7-9-28-29(11-20)49-34(37,38)48-28/h3-11,13-14,22,27H,12,15-16H2,1-2H3,(H,41,47)/t22-,27+/m1/s1
InChIKeyFHNNXNNPGJGTAH-AMGIVPHBSA-N
MW674.61 g/mol
LogP5.71
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126624117) has the molecular formula C34H26F4N6O5 and a molecular weight of 674.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126624117
Molecular FormulaC34H26F4N6O5
Molecular Weight674.61 g/mol
Exact Mass674.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)OC(F)(F)O4)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H26F4N6O5/c1-17(45)32-24-10-19(21-13-39-18(2)40-14-21)6-8-26(24)44(42-32)16-30(46)43-15-22(35)12-27(43)33(47)41-25-5-3-4-23(31(25)36)20-7-9-28-29(11-20)49-34(37,38)48-28/h3-11,13-14,22,27H,12,15-16H2,1-2H3,(H,41,47)/t22-,27+/m1/s1
InChIKeyFHNNXNNPGJGTAH-AMGIVPHBSA-N
XLogP5.71
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 55.71
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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126624117) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)OC(F)(F)O4)c2F)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]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FHNNXNNPGJGTAH-AMGIVPHBSA-N. The full InChI is InChI=1S/C34H26F4N6O5/c1-17(45)32-24-10-19(21-13-39-18(2)40-14-21)6-8-26(24)44(42-32)16-30(46)43-15-22(35)12-27(43)33(47)41-25-5-3-4-23(31(25)36)20-7-9-28-29(11-20)49-34(37,38)48-28/h3-11,13-14,22,27H,12,15-16H2,1-2H3,(H,41,47)/t22-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 674.61 g/mol, XLogP of 5.71, 7 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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126624117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).