(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol

C22H19FN6O — CID 135376796

IUPAC(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
SMILESCc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C22H19FN6O/c1-13-8-27-29-21(7-19(28-22(13)29)14-6-15(23)10-24-9-14)26-12-20(30)17-11-25-18-5-3-2-4-16(17)18/h2-11,20,25-26,30H,12H2,1H3/t20-/m1/s1
InChIKeyDQVSAQIEHAUQFO-HXUWFJFHSA-N
MW402.43 g/mol
LogP3.87
Rot. Bonds5

About (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol

(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol (PubChem CID 135376796) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
PubChem CID135376796
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol
SMILESCc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C22H19FN6O/c1-13-8-27-29-21(7-19(28-22(13)29)14-6-15(23)10-24-9-14)26-12-20(30)17-11-25-18-5-3-2-4-16(17)18/h2-11,20,25-26,30H,12H2,1H3/t20-/m1/s1
InChIKeyDQVSAQIEHAUQFO-HXUWFJFHSA-N
XLogP3.87
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The IUPAC name of (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol (CID 135376796) is (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol.
What is the SMILES notation for (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The canonical SMILES for (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol is Cc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
The InChIKey is DQVSAQIEHAUQFO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-13-8-27-29-21(7-19(28-22(13)29)14-6-15(23)10-24-9-14)26-12-20(30)17-11-25-18-5-3-2-4-16(17)18/h2-11,20,25-26,30H,12H2,1H3/t20-/m1/s1.
What are the key properties of (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol?
(1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol has a molecular weight of 402.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(1H-indol-3-yl)ethanol is sourced from PubChem (CID 135376796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).