[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C24H23F2N5OS — CID 22259177

IUPAC[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CCC(N(C)C)C4)c(-c4ccc(F)c(F)c4)s3)[nH]nc12
InChIInChI=1S/C24H23F2N5OS/c1-13-5-4-6-16-19(13)28-29-20(16)23-27-21(24(32)31-10-9-15(12-31)30(2)3)22(33-23)14-7-8-17(25)18(26)11-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,28,29)
InChIKeyZYXYCLBJQYSZTP-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.72
Rot. Bonds4

About [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 22259177) has the molecular formula C24H23F2N5OS and a molecular weight of 467.55 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID22259177
Molecular FormulaC24H23F2N5OS
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CCC(N(C)C)C4)c(-c4ccc(F)c(F)c4)s3)[nH]nc12
InChIInChI=1S/C24H23F2N5OS/c1-13-5-4-6-16-19(13)28-29-20(16)23-27-21(24(32)31-10-9-15(12-31)30(2)3)22(33-23)14-7-8-17(25)18(26)11-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,28,29)
InChIKeyZYXYCLBJQYSZTP-UHFFFAOYSA-N
XLogP4.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 22259177) is [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is Cc1cccc2c(-c3nc(C(=O)N4CCC(N(C)C)C4)c(-c4ccc(F)c(F)c4)s3)[nH]nc12.
What is the InChIKey of [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ZYXYCLBJQYSZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5OS/c1-13-5-4-6-16-19(13)28-29-20(16)23-27-21(24(32)31-10-9-15(12-31)30(2)3)22(33-23)14-7-8-17(25)18(26)11-14/h4-8,11,15H,9-10,12H2,1-3H3,(H,28,29).
What are the key properties of [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 467.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 22259177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).