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

C29H24FN9OS — CID 172532996

IUPAC2-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
SMILESCc1nnc(-c2ccc3c(N(C(=O)c4ccc(-n5nnc6cccnc65)cc4F)[C@@H]4CCCNC4)nccc3c2)s1
InChIInChI=1S/C29H24FN9OS/c1-17-34-36-28(41-17)19-6-8-22-18(14-19)10-13-33-26(22)38(21-4-2-11-31-16-21)29(40)23-9-7-20(15-24(23)30)39-27-25(35-37-39)5-3-12-32-27/h3,5-10,12-15,21,31H,2,4,11,16H2,1H3/t21-/m1/s1
InChIKeyPAOZSCMPMSPFOK-OAQYLSRUSA-N
MW565.64 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 172532996) has the molecular formula C29H24FN9OS and a molecular weight of 565.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID172532996
Molecular FormulaC29H24FN9OS
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name2-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
SMILESCc1nnc(-c2ccc3c(N(C(=O)c4ccc(-n5nnc6cccnc65)cc4F)[C@@H]4CCCNC4)nccc3c2)s1
InChIInChI=1S/C29H24FN9OS/c1-17-34-36-28(41-17)19-6-8-22-18(14-19)10-13-33-26(22)38(21-4-2-11-31-16-21)29(40)23-9-7-20(15-24(23)30)39-27-25(35-37-39)5-3-12-32-27/h3,5-10,12-15,21,31H,2,4,11,16H2,1H3/t21-/m1/s1
InChIKeyPAOZSCMPMSPFOK-OAQYLSRUSA-N
XLogP4.73
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532113
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
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
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(-c2ccc3c(N(C(=O)c4ccc(-n5nnc6cccnc65)cc4F)[C@@H]4CCCNC4)nccc3c2)s1.
What is the InChIKey of 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?
The InChIKey is PAOZSCMPMSPFOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H24FN9OS/c1-17-34-36-28(41-17)19-6-8-22-18(14-19)10-13-33-26(22)38(21-4-2-11-31-16-21)29(40)23-9-7-20(15-24(23)30)39-27-25(35-37-39)5-3-12-32-27/h3,5-10,12-15,21,31H,2,4,11,16H2,1H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172532996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).