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XNXOHOYQYJHMHD-ZDUSSCGKSA-N

C22H18ClF3N6O2 — CID 118540231

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESC[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1
InChIKeyXNXOHOYQYJHMHD-ZDUSSCGKSA-N
MW490.87 g/mol
LogP5.72
Rot. Bonds6

About XNXOHOYQYJHMHD-ZDUSSCGKSA-N

XNXOHOYQYJHMHD-ZDUSSCGKSA-N (PubChem CID 118540231) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound NameXNXOHOYQYJHMHD-ZDUSSCGKSA-N
PubChem CID118540231
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESC[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1
InChIKeyXNXOHOYQYJHMHD-ZDUSSCGKSA-N
XLogP5.72
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of XNXOHOYQYJHMHD-ZDUSSCGKSA-N?
The IUPAC name of XNXOHOYQYJHMHD-ZDUSSCGKSA-N (CID 118540231) is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for XNXOHOYQYJHMHD-ZDUSSCGKSA-N?
The canonical SMILES for XNXOHOYQYJHMHD-ZDUSSCGKSA-N is C[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of XNXOHOYQYJHMHD-ZDUSSCGKSA-N?
The InChIKey is XNXOHOYQYJHMHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1.
What are the key properties of XNXOHOYQYJHMHD-ZDUSSCGKSA-N?
XNXOHOYQYJHMHD-ZDUSSCGKSA-N has a molecular weight of 490.87 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for XNXOHOYQYJHMHD-ZDUSSCGKSA-N is sourced from PubChem (CID 118540231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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