1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C18H18ClF3N6O3 — CID 118540209

IUPAC1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOCCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H18ClF3N6O3/c1-10(31-6-5-30-2)16-12(9-24-15-8-14(19)27-28(15)16)26-17(29)25-11-3-4-23-13(7-11)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25,26,29)/t10-/m0/s1
InChIKeyAYUDJGSPSCVESV-JTQLQIEISA-N
MW458.83 g/mol
LogP4.16
Rot. Bonds7

About 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540209) has the molecular formula C18H18ClF3N6O3 and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540209
Molecular FormulaC18H18ClF3N6O3
Molecular Weight458.83 g/mol
Exact Mass458.11
IUPAC Name1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOCCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H18ClF3N6O3/c1-10(31-6-5-30-2)16-12(9-24-15-8-14(19)27-28(15)16)26-17(29)25-11-3-4-23-13(7-11)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25,26,29)/t10-/m0/s1
InChIKeyAYUDJGSPSCVESV-JTQLQIEISA-N
XLogP4.16
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540209) is 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is COCCO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is AYUDJGSPSCVESV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClF3N6O3/c1-10(31-6-5-30-2)16-12(9-24-15-8-14(19)27-28(15)16)26-17(29)25-11-3-4-23-13(7-11)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25,26,29)/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 458.83 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).