6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide

C21H16ClFN4O2S — CID 51002333

IUPAC6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide
SMILESCSc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12
InChIInChI=1S/C21H16ClFN4O2S/c1-30-21-14-9-13(10-24-19(14)26-27-21)25-20(28)17-15(22)7-8-16(18(17)23)29-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPZILKQRPDYUJNL-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.30
Rot. Bonds6

About 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide

6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide (PubChem CID 51002333) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide
PubChem CID51002333
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide
SMILESCSc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12
InChIInChI=1S/C21H16ClFN4O2S/c1-30-21-14-9-13(10-24-19(14)26-27-21)25-20(28)17-15(22)7-8-16(18(17)23)29-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyPZILKQRPDYUJNL-UHFFFAOYSA-N
XLogP5.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-fluoro-3-phenylmethoxybenzamide
CID 51002335
6-chloro-2-fluoro-3-[(3-fluorophenyl)methoxy]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 51002454
6-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-fluoro-3-[(4-methylphenyl)methoxy]benzamide
CID 51002546
2-[4-[(6-chloro-2-fluoro-3-phenylmethoxybenzoyl)amino]phenyl]acetic acid
CID 24957188
2-[3-chloro-4-[(6-chloro-2-fluoro-3-phenylmethoxybenzoyl)amino]phenyl]acetic acid
CID 24957191
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 157347910
1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 158959452
1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
CID 158776686
1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 148803015
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide?
The IUPAC name of 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide (CID 51002333) is 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide?
The canonical SMILES for 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide is CSc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccccc4)c3F)cc12.
What is the InChIKey of 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide?
The InChIKey is PZILKQRPDYUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-30-21-14-9-13(10-24-19(14)26-27-21)25-20(28)17-15(22)7-8-16(18(17)23)29-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide?
6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide has a molecular weight of 442.90 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide is sourced from PubChem (CID 51002333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).