1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C21H22FN5O3S — CID 57405100

IUPAC1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H22FN5O3S/c1-14(15-5-10-20(23-12-15)31(2,29)30)25-21(28)26-11-3-4-18-19(26)13-24-27(18)17-8-6-16(22)7-9-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyOSIWHZSLPRERPY-AWEZNQCLSA-N
MW443.50 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 57405100) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID57405100
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H22FN5O3S/c1-14(15-5-10-20(23-12-15)31(2,29)30)25-21(28)26-11-3-4-18-19(26)13-24-27(18)17-8-6-16(22)7-9-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyOSIWHZSLPRERPY-AWEZNQCLSA-N
XLogP3.03
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 57405100) is 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is C[C@H](NC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is OSIWHZSLPRERPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-14(15-5-10-20(23-12-15)31(2,29)30)25-21(28)26-11-3-4-18-19(26)13-24-27(18)17-8-6-16(22)7-9-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 57405100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).