2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C28H26FN7O2 — CID 172532094

IUPAC2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1ccc2nnn(-c3ccc(C(=O)N(c4nccc5cccc(C)c45)[C@@H]4CCCNC4)c(F)c3)c2n1
InChIInChI=1S/C28H26FN7O2/c1-17-5-3-6-18-12-14-31-27(25(17)18)35(20-7-4-13-30-16-20)28(37)21-9-8-19(15-22(21)29)36-26-23(33-34-36)10-11-24(32-26)38-2/h3,5-6,8-12,14-15,20,30H,4,7,13,16H2,1-2H3/t20-/m1/s1
InChIKeyVHFAMBNAGSEHOF-HXUWFJFHSA-N
MW511.56 g/mol
LogP4.22
Rot. Bonds5

About 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532094) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532094
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOc1ccc2nnn(-c3ccc(C(=O)N(c4nccc5cccc(C)c45)[C@@H]4CCCNC4)c(F)c3)c2n1
InChIInChI=1S/C28H26FN7O2/c1-17-5-3-6-18-12-14-31-27(25(17)18)35(20-7-4-13-30-16-20)28(37)21-9-8-19(15-22(21)29)36-26-23(33-34-36)10-11-24(32-26)38-2/h3,5-6,8-12,14-15,20,30H,4,7,13,16H2,1-2H3/t20-/m1/s1
InChIKeyVHFAMBNAGSEHOF-HXUWFJFHSA-N
XLogP4.22
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532499
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
2-fluoro-N-[8-[(E)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532691
N-(2,3-dimethylthieno[3,2-c]pyridin-4-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532902
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532993
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
2-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532996
2-fluoro-N-[2-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532149

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532094) is 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is COc1ccc2nnn(-c3ccc(C(=O)N(c4nccc5cccc(C)c45)[C@@H]4CCCNC4)c(F)c3)c2n1.
What is the InChIKey of 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is VHFAMBNAGSEHOF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-17-5-3-6-18-12-14-31-27(25(17)18)35(20-7-4-13-30-16-20)28(37)21-9-8-19(15-22(21)29)36-26-23(33-34-36)10-11-24(32-26)38-2/h3,5-6,8-12,14-15,20,30H,4,7,13,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 511.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).