2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C36H39FN6OS — CID 167520195

IUPAC2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(C)C)cnn1CC1CCCCC1
InChIInChI=1S/C36H39FN6OS/c1-22(2)33-26(28-19-38-43(23(28)3)20-24-9-5-4-6-10-24)15-16-32(39-33)42-18-17-25-11-7-12-27(29(25)21-42)35(44)41-36-40-34-30(37)13-8-14-31(34)45-36/h7-8,11-16,19,22,24H,4-6,9-10,17-18,20-21H2,1-3H3,(H,40,41,44)
InChIKeyPOXQCATWUFUOEZ-UHFFFAOYSA-N
MW622.81 g/mol
LogP8.52
Rot. Bonds7

About 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520195) has the molecular formula C36H39FN6OS and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID167520195
Molecular FormulaC36H39FN6OS
Molecular Weight622.81 g/mol
Exact Mass622.29
IUPAC Name2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(C)C)cnn1CC1CCCCC1
InChIInChI=1S/C36H39FN6OS/c1-22(2)33-26(28-19-38-43(23(28)3)20-24-9-5-4-6-10-24)15-16-32(39-33)42-18-17-25-11-7-12-27(29(25)21-42)35(44)41-36-40-34-30(37)13-8-14-31(34)45-36/h7-8,11-16,19,22,24H,4-6,9-10,17-18,20-21H2,1-3H3,(H,40,41,44)
InChIKeyPOXQCATWUFUOEZ-UHFFFAOYSA-N
XLogP8.52
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Related Compounds

A-1331852
CID 71565985
6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
CID 71553299
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553298
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553645
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553724
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554169
PI3Kgamma inhibitor 1
CID 44123663
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4,4-difluorocyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71553303
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71553480
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
CID 71553557
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71553646
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554080

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520195) is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(C)C)cnn1CC1CCCCC1.
What is the InChIKey of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is POXQCATWUFUOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6OS/c1-22(2)33-26(28-19-38-43(23(28)3)20-24-9-5-4-6-10-24)15-16-32(39-33)42-18-17-25-11-7-12-27(29(25)21-42)35(44)41-36-40-34-30(37)13-8-14-31(34)45-36/h7-8,11-16,19,22,24H,4-6,9-10,17-18,20-21H2,1-3H3,(H,40,41,44).
What are the key properties of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).