2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C31H29FN6O3S — CID 172533507

IUPAC2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C31H29FN6O3S/c1-37-19-29(35-36-37)23-8-12-27(28(32)17-23)31(39)38(24-4-3-14-33-18-24)30-26-11-7-21(16-22(26)13-15-34-30)20-5-9-25(10-6-20)42(2,40)41/h5-13,15-17,19,24,33H,3-4,14,18H2,1-2H3/t24-/m1/s1
InChIKeyRSDCBTYDRPLDTR-XMMPIXPASA-N
MW584.68 g/mol
LogP4.64
Rot. Bonds6

About 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533507) has the molecular formula C31H29FN6O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533507
Molecular FormulaC31H29FN6O3S
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1
InChIInChI=1S/C31H29FN6O3S/c1-37-19-29(35-36-37)23-8-12-27(28(32)17-23)31(39)38(24-4-3-14-33-18-24)30-26-11-7-21(16-22(26)13-15-34-30)20-5-9-25(10-6-20)42(2,40)41/h5-13,15-17,19,24,33H,3-4,14,18H2,1-2H3/t24-/m1/s1
InChIKeyRSDCBTYDRPLDTR-XMMPIXPASA-N
XLogP4.64
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533643
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
N-(2-bromothieno[3,2-c]pyridin-4-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533626
N-[2-[(E)-3-amino-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532031
N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172532266
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]-N-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)benzamide
CID 172533451
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172533403
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533507) is 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)[C@@H]3CCCNC3)c(F)c2)nn1.
What is the InChIKey of 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is RSDCBTYDRPLDTR-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29FN6O3S/c1-37-19-29(35-36-37)23-8-12-27(28(32)17-23)31(39)38(24-4-3-14-33-18-24)30-26-11-7-21(16-22(26)13-15-34-30)20-5-9-25(10-6-20)42(2,40)41/h5-13,15-17,19,24,33H,3-4,14,18H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 584.68 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).