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

C29H26FN7O2 — CID 172532691

IUPAC2-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
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cccc(/C=C/CO)c12)[C@@H]1CCCNC1
InChIInChI=1S/C29H26FN7O2/c30-24-17-21(37-27-25(34-35-37)9-3-14-32-27)10-11-23(24)29(39)36(22-8-2-13-31-18-22)28-26-19(7-4-16-38)5-1-6-20(26)12-15-33-28/h1,3-7,9-12,14-15,17,22,31,38H,2,8,13,16,18H2/b7-4+/t22-/m1/s1
InChIKeyDXXGDSHUOKSBRV-ZMTJCJBESA-N
MW523.57 g/mol
LogP3.91
Rot. Bonds6

About 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

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 (PubChem CID 172532691) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID172532691
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-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
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cccc(/C=C/CO)c12)[C@@H]1CCCNC1
InChIInChI=1S/C29H26FN7O2/c30-24-17-21(37-27-25(34-35-37)9-3-14-32-27)10-11-23(24)29(39)36(22-8-2-13-31-18-22)28-26-19(7-4-16-38)5-1-6-20(26)12-15-33-28/h1,3-7,9-12,14-15,17,22,31,38H,2,8,13,16,18H2/b7-4+/t22-/m1/s1
InChIKeyDXXGDSHUOKSBRV-ZMTJCJBESA-N
XLogP3.91
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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-[(3R)-piperidin-3-yl]-N-(6-pyridin-3-ylisoquinolin-1-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532892
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-[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
(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
CID 172531899
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cccc(/C=C/CO)c12)[C@@H]1CCCNC1.
What is the InChIKey of 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?
The InChIKey is DXXGDSHUOKSBRV-ZMTJCJBESA-N. The full InChI is InChI=1S/C29H26FN7O2/c30-24-17-21(37-27-25(34-35-37)9-3-14-32-27)10-11-23(24)29(39)36(22-8-2-13-31-18-22)28-26-19(7-4-16-38)5-1-6-20(26)12-15-33-28/h1,3-7,9-12,14-15,17,22,31,38H,2,8,13,16,18H2/b7-4+/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).