2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

C25H25FN6O — CID 172533003

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1
InChIKeyMIKLZGPUSWEBJB-LJQANCHMSA-N
MW444.51 g/mol
LogP3.88
Rot. Bonds4

About 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533003) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533003
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1
InChIKeyMIKLZGPUSWEBJB-LJQANCHMSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide with MolForge

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Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
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-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(6-benzylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533643
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
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
2-fluoro-N-[6-(4-methylsulfonylphenyl)isoquinolin-1-yl]-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533507
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-piperidin-3-ylpyridine-2-carboxamide
CID 172533367

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533003) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is MIKLZGPUSWEBJB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-5-3-6-17-10-12-28-24(23(16)17)32(19-7-4-11-27-14-19)25(33)20-9-8-18(13-21(20)26)22-15-31(2)30-29-22/h3,5-6,8-10,12-13,15,19,27H,4,7,11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).