1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea

C19H16ClF3N6O4 — CID 169103206

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCC=C=O)cnc2cc(Cl)nn12
InChIInChI=1S/C19H16ClF3N6O4/c1-10(32-2)16-13(9-24-15-7-14(20)28-29(15)16)27-18(31)26-12-6-11(19(21,22)23)8-25-17(12)33-5-3-4-30/h3,6-10H,5H2,1-2H3,(H2,26,27,31)/t10-/m0/s1
InChIKeyWWOHRNVWESFNAI-JTQLQIEISA-N
MW484.82 g/mol
LogP3.91
Rot. Bonds7

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 169103206) has the molecular formula C19H16ClF3N6O4 and a molecular weight of 484.82 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID169103206
Molecular FormulaC19H16ClF3N6O4
Molecular Weight484.82 g/mol
Exact Mass484.09
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCC=C=O)cnc2cc(Cl)nn12
InChIInChI=1S/C19H16ClF3N6O4/c1-10(32-2)16-13(9-24-15-7-14(20)28-29(15)16)27-18(31)26-12-6-11(19(21,22)23)8-25-17(12)33-5-3-4-30/h3,6-10H,5H2,1-2H3,(H2,26,27,31)/t10-/m0/s1
InChIKeyWWOHRNVWESFNAI-JTQLQIEISA-N
XLogP3.91
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 169103206) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCC=C=O)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is WWOHRNVWESFNAI-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16ClF3N6O4/c1-10(32-2)16-13(9-24-15-7-14(20)28-29(15)16)27-18(31)26-12-6-11(19(21,22)23)8-25-17(12)33-5-3-4-30/h3,6-10H,5H2,1-2H3,(H2,26,27,31)/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 484.82 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(3-oxoprop-2-enoxy)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 169103206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).