deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride

C43H42ClF3N10O7S2 — CID 158518646

About deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride

deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride (PubChem CID 158518646) has the molecular formula C43H42ClF3N10O7S2 and a molecular weight of 968.46 g/mol. Its IUPAC name is deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride
• PubChem CID: 158518646
• Molecular Formula: C43H42ClF3N10O7S2
• Molecular Weight: 968.46 g/mol
• Exact Mass: 967.24
• IUPAC Name: deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride
• SMILES: C[C@H](N)c1ccnc(S(C)(=O)=O)c1.C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.Cl.O=C(O)c1cncc2c1cnn2-c1ccc(F)cc1.[2H]CF
• InChI: InChI=1S/C21H18FN5O3S.C13H8FN3O2.C8H12N2O2S.CH3F.ClH/c1-13(14-7-8-24-20(9-14)31(2,29)30)26-21(28)18-10-23-12-19-17(18)11-25-27(19)16-5-3-15(22)4-6-16;14-8-1-3-9(4-2-8)17-12-7-15-5-11(13(18)19)10(12)6-16-17;1-6(9)7-3-4-10-8(5-7)13(2,11)12;1-2;/h3-13H,1-2H3,(H,26,28);1-7H,(H,18,19);3-6H,9H2,1-2H3;1H3;1H/t13-;;6-;;/m0.0../s1/i;;;1D
• InChIKey: DDKASBOBCMMIHY-XQLINEIWSA-N
• XLogP: 6.62
• TPSA: 247.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.46
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride?

The IUPAC name of deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride (CID 158518646) is deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride.

What is the SMILES notation for deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride?

The canonical SMILES for deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride is C[C@H](N)c1ccnc(S(C)(=O)=O)c1.C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.Cl.O=C(O)c1cncc2c1cnn2-c1ccc(F)cc1.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride?

The InChIKey is DDKASBOBCMMIHY-XQLINEIWSA-N. The full InChI is InChI=1S/C21H18FN5O3S.C13H8FN3O2.C8H12N2O2S.CH3F.ClH/c1-13(14-7-8-24-20(9-14)31(2,29)30)26-21(28)18-10-23-12-19-17(18)11-25-27(19)16-5-3-15(22)4-6-16;14-8-1-3-9(4-2-8)17-12-7-15-5-11(13(18)19)10(12)6-16-17;1-6(9)7-3-4-10-8(5-7)13(2,11)12;1-2;/h3-13H,1-2H3,(H,26,28);1-7H,(H,18,19);3-6H,9H2,1-2H3;1H3;1H/t13-;;6-;;/m0.0../s1/i;;;1D;.

What are the key properties of deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride?

deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride has a molecular weight of 968.46 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethyl]pyrazolo[5,4-c]pyridine-4-carboxamide;1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxylic acid;(1S)-1-(2-methylsulfonyl-4-pyridinyl)ethanamine;hydrochloride is sourced from PubChem (CID 158518646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).