[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C30H20F5N5OS — CID 164899657

IUPAC[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(c1nc3cc(F)ccc3s1)C2
InChIInChI=1S/C30H20F5N5OS/c31-20-1-4-22(5-2-20)40-25-12-18-8-10-39(28-38-23-13-21(32)3-6-26(23)42-28)16-29(18,14-17(25)15-37-40)27(41)24-11-19(7-9-36-24)30(33,34)35/h1-7,9,11-13,15H,8,10,14,16H2/t29-/m0/s1
InChIKeyAWEUTQSKKNXKFI-LJAQVGFWSA-N
MW593.58 g/mol
LogP6.89
Rot. Bonds4

About [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 164899657) has the molecular formula C30H20F5N5OS and a molecular weight of 593.58 g/mol. Its IUPAC name is [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID164899657
Molecular FormulaC30H20F5N5OS
Molecular Weight593.58 g/mol
Exact Mass593.13
IUPAC Name[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(c1nc3cc(F)ccc3s1)C2
InChIInChI=1S/C30H20F5N5OS/c31-20-1-4-22(5-2-20)40-25-12-18-8-10-39(28-38-23-13-21(32)3-6-26(23)42-28)16-29(18,14-17(25)15-37-40)27(41)24-11-19(7-9-36-24)30(33,34)35/h1-7,9,11-13,15H,8,10,14,16H2/t29-/m0/s1
InChIKeyAWEUTQSKKNXKFI-LJAQVGFWSA-N
XLogP6.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 155546662
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 25284749
1-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 25855595
N-benzyl-N-(4,6-difluorobenzo[d]thiazol-2-yl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 42111295
N-(4-fluorobenzo[d]thiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43967528
N-(4-fluorobenzo[d]thiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 16952595
N-(6-fluorobenzo[d]thiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 16952601
N-(4,6-difluorobenzo[d]thiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 16952603
N-(4-fluorobenzo[d]thiazol-2-yl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 16953202
N-(6-fluorobenzo[d]thiazol-2-yl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 16953207
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71599087
((R)-1-(4-fluorophenyl)-6-((6-((R)-3-fluoropyrrolidin-1-yl)pyridin-3-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72550733

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 164899657) is [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(c1nc3cc(F)ccc3s1)C2.
What is the InChIKey of [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is AWEUTQSKKNXKFI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H20F5N5OS/c31-20-1-4-22(5-2-20)40-25-12-18-8-10-39(28-38-23-13-21(32)3-6-26(23)42-28)16-29(18,14-17(25)15-37-40)27(41)24-11-19(7-9-36-24)30(33,34)35/h1-7,9,11-13,15H,8,10,14,16H2/t29-/m0/s1.
What are the key properties of [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 593.58 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(5-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 164899657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).