4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine

C25H23ClF4N6O — CID 10119448

IUPAC4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCOCC3)n2)cc1Cl
InChIInChI=1S/C25H23ClF4N6O/c26-18-14-16(2-4-19(18)27)23-22(21-5-3-17(25(28,29)30)15-36(21)34-23)20-6-8-32-24(33-20)31-7-1-9-35-10-12-37-13-11-35/h2-6,8,14-15H,1,7,9-13H2,(H,31,32,33)
InChIKeyMHIYOEWNJMFIHR-UHFFFAOYSA-N
MW534.95 g/mol
LogP5.40
Rot. Bonds7

About 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine

4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine (PubChem CID 10119448) has the molecular formula C25H23ClF4N6O and a molecular weight of 534.95 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
PubChem CID10119448
Molecular FormulaC25H23ClF4N6O
Molecular Weight534.95 g/mol
Exact Mass534.16
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCOCC3)n2)cc1Cl
InChIInChI=1S/C25H23ClF4N6O/c26-18-14-16(2-4-19(18)27)23-22(21-5-3-17(25(28,29)30)15-36(21)34-23)20-6-8-32-24(33-20)31-7-1-9-35-10-12-37-13-11-35/h2-6,8,14-15H,1,7,9-13H2,(H,31,32,33)
InChIKeyMHIYOEWNJMFIHR-UHFFFAOYSA-N
XLogP5.40
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine (CID 10119448) is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine is Fc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCOCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The InChIKey is MHIYOEWNJMFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6O/c26-18-14-16(2-4-19(18)27)23-22(21-5-3-17(25(28,29)30)15-36(21)34-23)20-6-8-32-24(33-20)31-7-1-9-35-10-12-37-13-11-35/h2-6,8,14-15H,1,7,9-13H2,(H,31,32,33).
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine has a molecular weight of 534.95 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 10119448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).