2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C31H25FN8O — CID 172532892

IUPAC2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3cccnc3)ccc12)[C@@H]1CCCNC1
InChIInChI=1S/C31H25FN8O/c32-27-17-23(40-30-28(37-38-40)6-3-14-35-30)8-10-26(27)31(41)39(24-5-2-13-34-19-24)29-25-9-7-20(16-21(25)11-15-36-29)22-4-1-12-33-18-22/h1,3-4,6-12,14-18,24,34H,2,5,13,19H2/t24-/m1/s1
InChIKeyAAXGJBQBBUZIKJ-XMMPIXPASA-N
MW544.59 g/mol
LogP4.96
Rot. Bonds5

About 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 172532892) has the molecular formula C31H25FN8O and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID172532892
Molecular FormulaC31H25FN8O
Molecular Weight544.59 g/mol
Exact Mass544.21
IUPAC Name2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3cccnc3)ccc12)[C@@H]1CCCNC1
InChIInChI=1S/C31H25FN8O/c32-27-17-23(40-30-28(37-38-40)6-3-14-35-30)8-10-26(27)31(41)39(24-5-2-13-34-19-24)29-25-9-7-20(16-21(25)11-15-36-29)22-4-1-12-33-18-22/h1,3-4,6-12,14-18,24,34H,2,5,13,19H2/t24-/m1/s1
InChIKeyAAXGJBQBBUZIKJ-XMMPIXPASA-N
XLogP4.96
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
CID 172532661
2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532113
2-fluoro-N-piperidin-3-yl-N-[3-(1H-pyrazol-5-yl)-2-pyridinyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172533435
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
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-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-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532809
ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate
CID 172533505
tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532856
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-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532094

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 172532892) is 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is O=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3cccnc3)ccc12)[C@@H]1CCCNC1.
What is the InChIKey of 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is AAXGJBQBBUZIKJ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H25FN8O/c32-27-17-23(40-30-28(37-38-40)6-3-14-35-30)8-10-26(27)31(41)39(24-5-2-13-34-19-24)29-25-9-7-20(16-21(25)11-15-36-29)22-4-1-12-33-18-22/h1,3-4,6-12,14-18,24,34H,2,5,13,19H2/t24-/m1/s1.
What are the key properties of 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 544.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 172532892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).