(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C29H23F2N5O4S — CID 135221684

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4sc(=O)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H23F2N5O4S/c1-15(37)27-19-5-2-3-8-22(19)36(34-27)14-25(38)35-13-17(30)12-23(35)28(39)32-20-7-4-6-18(26(20)31)16-9-10-24-21(11-16)33-29(40)41-24/h2-11,17,23H,12-14H2,1H3,(H,32,39)(H,33,40)/t17-,23+/m1/s1
InChIKeyILEBTNUJNFKBEP-HXOBKFHXSA-N
MW575.60 g/mol
LogP4.53
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 135221684) has the molecular formula C29H23F2N5O4S and a molecular weight of 575.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID135221684
Molecular FormulaC29H23F2N5O4S
Molecular Weight575.60 g/mol
Exact Mass575.14
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4sc(=O)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H23F2N5O4S/c1-15(37)27-19-5-2-3-8-22(19)36(34-27)14-25(38)35-13-17(30)12-23(35)28(39)32-20-7-4-6-18(26(20)31)16-9-10-24-21(11-16)33-29(40)41-24/h2-11,17,23H,12-14H2,1H3,(H,32,39)(H,33,40)/t17-,23+/m1/s1
InChIKeyILEBTNUJNFKBEP-HXOBKFHXSA-N
XLogP4.53
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 135221684) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4sc(=O)[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ILEBTNUJNFKBEP-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H23F2N5O4S/c1-15(37)27-19-5-2-3-8-22(19)36(34-27)14-25(38)35-13-17(30)12-23(35)28(39)32-20-7-4-6-18(26(20)31)16-9-10-24-21(11-16)33-29(40)41-24/h2-11,17,23H,12-14H2,1H3,(H,32,39)(H,33,40)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-oxo-3H-1,3-benzothiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135221684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).