[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone

C23H23FN6OS — CID 11408331

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone
SMILESCc1c(F)ccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4cccnc4)s3)[nH]nc12
InChIInChI=1S/C23H23FN6OS/c1-13-17(24)7-6-16-18(13)27-28-19(16)22-26-20(21(32-22)14-5-4-9-25-11-14)23(31)30-10-8-15(12-30)29(2)3/h4-7,9,11,15H,8,10,12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyLRZSWCWJPKGFNQ-HNNXBMFYSA-N
MW450.54 g/mol
LogP3.97
Rot. Bonds4

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone (PubChem CID 11408331) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone
PubChem CID11408331
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone
SMILESCc1c(F)ccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4cccnc4)s3)[nH]nc12
InChIInChI=1S/C23H23FN6OS/c1-13-17(24)7-6-16-18(13)27-28-19(16)22-26-20(21(32-22)14-5-4-9-25-11-14)23(31)30-10-8-15(12-30)29(2)3/h4-7,9,11,15H,8,10,12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyLRZSWCWJPKGFNQ-HNNXBMFYSA-N
XLogP3.97
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone (CID 11408331) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone is Cc1c(F)ccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4cccnc4)s3)[nH]nc12.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone?
The InChIKey is LRZSWCWJPKGFNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-13-17(24)7-6-16-18(13)27-28-19(16)22-26-20(21(32-22)14-5-4-9-25-11-14)23(31)30-10-8-15(12-30)29(2)3/h4-7,9,11,15H,8,10,12H2,1-3H3,(H,27,28)/t15-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 11408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).