sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride

C42H34BrF2N14NaO4 — CID 162171924

About sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride

sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride (PubChem CID 162171924) has the molecular formula C42H34BrF2N14NaO4 and a molecular weight of 939.72 g/mol. Its IUPAC name is sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride.

Molecular Properties

• Compound Name: sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride
• PubChem CID: 162171924
• Molecular Formula: C42H34BrF2N14NaO4
• Molecular Weight: 939.72 g/mol
• Exact Mass: 938.19
• IUPAC Name: sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride
• SMILES: C[C@@H](Oc1cc(-c2c(Br)nn(C)c2C#N)cnc1N)c1cc(F)ccc1-n1[nH]ccc1=O.C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)cc21.[H-].[Na+]
• InChI: InChI=1S/C21H17BrFN7O2.C21H16FN7O2.Na.H/c1-11(14-8-13(23)3-4-15(14)30-18(31)5-6-27-30)32-17-7-12(10-26-21(17)25)19-16(9-24)29(2)28-20(19)22;1-11-14-8-13(22)3-4-15(14)29-18(5-6-26-29)31-21-19(16(9-23)28(2)27-21)12-7-17(30-11)20(24)25-10-12;;/h3-8,10-11,27H,1-2H3,(H2,25,26);3-8,10-11H,1-2H3,(H2,24,25);;/q;;+1;-1/t2*11-;;/m11../s1
• InChIKey: NLKYICAORVAUGU-QPQOEHFGSA-N
• XLogP: 4.08
• TPSA: 244.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride?

The IUPAC name of sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride (CID 162171924) is sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride.

What is the SMILES notation for sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride?

The canonical SMILES for sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride is C[C@@H](Oc1cc(-c2c(Br)nn(C)c2C#N)cnc1N)c1cc(F)ccc1-n1[nH]ccc1=O.C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Oc2ccnn2-c2ccc(F)cc21.[H-].[Na+].

What is the InChIKey of sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride?

The InChIKey is NLKYICAORVAUGU-QPQOEHFGSA-N. The full InChI is InChI=1S/C21H17BrFN7O2.C21H16FN7O2.Na.H/c1-11(14-8-13(23)3-4-15(14)30-18(31)5-6-27-30)32-17-7-12(10-26-21(17)25)19-16(9-24)29(2)28-20(19)22;1-11-14-8-13(22)3-4-15(14)29-18(5-6-26-29)31-21-19(16(9-23)28(2)27-21)12-7-17(30-11)20(24)25-10-12;;/h3-8,10-11,27H,1-2H3,(H2,25,26);3-8,10-11H,1-2H3,(H2,24,25);;/q;;+1;-1/t2*11-;;/m11../s1.

What are the key properties of sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride?

sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride has a molecular weight of 939.72 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(19R)-22-amino-16-fluoro-4,19-dimethyl-7,20-dioxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;4-[6-amino-5-[(1R)-1-[5-fluoro-2-(3-oxo-1H-pyrazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-5-bromo-2-methylpyrazole-3-carbonitrile;hydride is sourced from PubChem (CID 162171924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).