2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C25H24F2N6O2 — CID 172532125

IUPAC2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1c(F)ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)nccc12
InChIInChI=1S/C25H24F2N6O2/c1-32-14-22(30-31-32)15-5-6-19(21(27)12-15)25(34)33(16-4-3-10-28-13-16)24-18-7-8-20(26)23(35-2)17(18)9-11-29-24/h5-9,11-12,14,16,28H,3-4,10,13H2,1-2H3/t16-/m1/s1
InChIKeySFSZPGZDIWPFPM-MRXNPFEDSA-N
MW478.50 g/mol
LogP3.72
Rot. Bonds5

About 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532125) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532125
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1c(F)ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)nccc12
InChIInChI=1S/C25H24F2N6O2/c1-32-14-22(30-31-32)15-5-6-19(21(27)12-15)25(34)33(16-4-3-10-28-13-16)24-18-7-8-20(26)23(35-2)17(18)9-11-29-24/h5-9,11-12,14,16,28H,3-4,10,13H2,1-2H3/t16-/m1/s1
InChIKeySFSZPGZDIWPFPM-MRXNPFEDSA-N
XLogP3.72
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532125) is 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is COc1c(F)ccc2c(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)nccc12.
What is the InChIKey of 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is SFSZPGZDIWPFPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-32-14-22(30-31-32)15-5-6-19(21(27)12-15)25(34)33(16-4-3-10-28-13-16)24-18-7-8-20(26)23(35-2)17(18)9-11-29-24/h5-9,11-12,14,16,28H,3-4,10,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 478.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).