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

C35H29F2N7O3S — CID 154627625

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H29F2N7O3S/c1-19(45)34-27-10-22(24-14-38-20(2)39-15-24)4-7-30(27)44(42-34)17-33(46)43-16-25(36)12-31(43)35(47)40-13-21-3-6-26(28(37)9-21)23-5-8-32-29(11-23)41-18-48-32/h3-11,14-15,18,25,31H,12-13,16-17H2,1-2H3,(H,40,47)/t25-,31+/m1/s1
InChIKeyYHIKBAFAHSPQES-NJHZRGNWSA-N
MW665.73 g/mol
LogP5.68
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 154627625) has the molecular formula C35H29F2N7O3S and a molecular weight of 665.73 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID154627625
Molecular FormulaC35H29F2N7O3S
Molecular Weight665.73 g/mol
Exact Mass665.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H29F2N7O3S/c1-19(45)34-27-10-22(24-14-38-20(2)39-15-24)4-7-30(27)44(42-34)17-33(46)43-16-25(36)12-31(43)35(47)40-13-21-3-6-26(28(37)9-21)23-5-8-32-29(11-23)41-18-48-32/h3-11,14-15,18,25,31H,12-13,16-17H2,1-2H3,(H,40,47)/t25-,31+/m1/s1
InChIKeyYHIKBAFAHSPQES-NJHZRGNWSA-N
XLogP5.68
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 55.68
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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (CID 154627625) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YHIKBAFAHSPQES-NJHZRGNWSA-N. The full InChI is InChI=1S/C35H29F2N7O3S/c1-19(45)34-27-10-22(24-14-38-20(2)39-15-24)4-7-30(27)44(42-34)17-33(46)43-16-25(36)12-31(43)35(47)40-13-21-3-6-26(28(37)9-21)23-5-8-32-29(11-23)41-18-48-32/h3-11,14-15,18,25,31H,12-13,16-17H2,1-2H3,(H,40,47)/t25-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 665.73 g/mol, XLogP of 5.68, 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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 154627625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).