(1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane

C44H43ClF2N12O4S2 — CID 160550543

About (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane

(1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane (PubChem CID 160550543) has the molecular formula C44H43ClF2N12O4S2 and a molecular weight of 941.49 g/mol. Its IUPAC name is (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane.

Molecular Properties

• Compound Name: (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane
• PubChem CID: 160550543
• Molecular Formula: C44H43ClF2N12O4S2
• Molecular Weight: 941.49 g/mol
• Exact Mass: 940.26
• IUPAC Name: (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane
• SMILES: NC[C@H](O)c1c[nH]c2ccccc12.OCc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(NC[C@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.S
• InChI: InChI=1S/C22H19FN6O2.C12H8ClFN4O.C10H12N2O.2H2S/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;13-11-2-10(7-1-9(14)5-15-3-7)17-12-8(6-19)4-16-18(11)12;11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;;/h1-10,20,25-26,30-31H,11-12H2;1-5,19H,6H2;1-4,6,10,12-13H,5,11H2;2*1H2/t20-;;10-;;/m0.0../s1
• InChIKey: QXZVKIBVTFXQIP-BWNBSGGMSA-N
• XLogP: 6.51
• TPSA: 236.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?

The IUPAC name of (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane (CID 160550543) is (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane.

What is the SMILES notation for (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?

The canonical SMILES for (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane is NC[C@H](O)c1c[nH]c2ccccc12.OCc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(NC[C@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.S.

What is the InChIKey of (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?

The InChIKey is QXZVKIBVTFXQIP-BWNBSGGMSA-N. The full InChI is InChI=1S/C22H19FN6O2.C12H8ClFN4O.C10H12N2O.2H2S/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;13-11-2-10(7-1-9(14)5-15-3-7)17-12-8(6-19)4-16-18(11)12;11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;;/h1-10,20,25-26,30-31H,11-12H2;1-5,19H,6H2;1-4,6,10,12-13H,5,11H2;2*1H2/t20-;;10-;;/m0.0../s1.

What are the key properties of (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane?

(1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane has a molecular weight of 941.49 g/mol, XLogP of 6.51, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-amino-1-(1H-indol-3-yl)ethanol;[7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanol;(1R)-2-[[5-(5-fluoro-3-pyridinyl)-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol;sulfane is sourced from PubChem (CID 160550543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).