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

C24H23F3N6OS — CID 58582457

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4ccc(C(F)(F)F)nc4)s3)[nH]nc12
InChIInChI=1S/C24H23F3N6OS/c1-13-5-4-6-16-18(13)30-31-19(16)22-29-20(23(34)33-10-9-15(12-33)32(2)3)21(35-22)14-7-8-17(28-11-14)24(25,26)27/h4-8,11,15H,9-10,12H2,1-3H3,(H,30,31)/t15-/m0/s1
InChIKeyHCPSILWTXATMMQ-HNNXBMFYSA-N
MW500.55 g/mol
LogP4.85
Rot. Bonds4

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

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone (PubChem CID 58582457) has the molecular formula C24H23F3N6OS and a molecular weight of 500.55 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone
PubChem CID58582457
Molecular FormulaC24H23F3N6OS
Molecular Weight500.55 g/mol
Exact Mass500.16
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4ccc(C(F)(F)F)nc4)s3)[nH]nc12
InChIInChI=1S/C24H23F3N6OS/c1-13-5-4-6-16-18(13)30-31-19(16)22-29-20(23(34)33-10-9-15(12-33)32(2)3)21(35-22)14-7-8-17(28-11-14)24(25,26)27/h4-8,11,15H,9-10,12H2,1-3H3,(H,30,31)/t15-/m0/s1
InChIKeyHCPSILWTXATMMQ-HNNXBMFYSA-N
XLogP4.85
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.85
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-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone (CID 58582457) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone is Cc1cccc2c(-c3nc(C(=O)N4CC[C@H](N(C)C)C4)c(-c4ccc(C(F)(F)F)nc4)s3)[nH]nc12.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is HCPSILWTXATMMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F3N6OS/c1-13-5-4-6-16-18(13)30-31-19(16)22-29-20(23(34)33-10-9-15(12-33)32(2)3)21(35-22)14-7-8-17(28-11-14)24(25,26)27/h4-8,11,15H,9-10,12H2,1-3H3,(H,30,31)/t15-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 500.55 g/mol, XLogP of 4.85, 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-(7-methyl-2H-indazol-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 58582457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).