1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C20H21FN8O2 — CID 118380992

IUPAC1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3cnn(C)c3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN8O2/c1-29-10-14(8-23-29)24-19-15-9-22-18(7-16(15)27-28-19)26-20(30)25-17(11-31-2)12-3-5-13(21)6-4-12/h3-10,17H,11H2,1-2H3,(H2,24,27,28)(H2,22,25,26,30)/t17-/m1/s1
InChIKeyBZILZFVZUXHXHO-QGZVFWFLSA-N
MW424.44 g/mol
LogP3.08
Rot. Bonds7

About 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118380992) has the molecular formula C20H21FN8O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118380992
Molecular FormulaC20H21FN8O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3cnn(C)c3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN8O2/c1-29-10-14(8-23-29)24-19-15-9-22-18(7-16(15)27-28-19)26-20(30)25-17(11-31-2)12-3-5-13(21)6-4-12/h3-10,17H,11H2,1-2H3,(H2,24,27,28)(H2,22,25,26,30)/t17-/m1/s1
InChIKeyBZILZFVZUXHXHO-QGZVFWFLSA-N
XLogP3.08
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118380992) is 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3cnn(C)c3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is BZILZFVZUXHXHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21FN8O2/c1-29-10-14(8-23-29)24-19-15-9-22-18(7-16(15)27-28-19)26-20(30)25-17(11-31-2)12-3-5-13(21)6-4-12/h3-10,17H,11H2,1-2H3,(H2,24,27,28)(H2,22,25,26,30)/t17-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 424.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118380992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).