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

C26H25ClF4N6 — CID 10230308

IUPAC4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCCCC3)n2)cc1Cl
InChIInChI=1S/C26H25ClF4N6/c27-19-15-17(5-7-20(19)28)24-23(22-8-6-18(26(29,30)31)16-37(22)35-24)21-9-11-33-25(34-21)32-10-4-14-36-12-2-1-3-13-36/h5-9,11,15-16H,1-4,10,12-14H2,(H,32,33,34)
InChIKeyNQCRHEGSDMIDLU-UHFFFAOYSA-N
MW532.97 g/mol
LogP6.56
Rot. Bonds7

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

4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 10230308) has the molecular formula C26H25ClF4N6 and a molecular weight of 532.97 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
PubChem CID10230308
Molecular FormulaC26H25ClF4N6
Molecular Weight532.97 g/mol
Exact Mass532.18
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCCCC3)n2)cc1Cl
InChIInChI=1S/C26H25ClF4N6/c27-19-15-17(5-7-20(19)28)24-23(22-8-6-18(26(29,30)31)16-37(22)35-24)21-9-11-33-25(34-21)32-10-4-14-36-12-2-1-3-13-36/h5-9,11,15-16H,1-4,10,12-14H2,(H,32,33,34)
InChIKeyNQCRHEGSDMIDLU-UHFFFAOYSA-N
XLogP6.56
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.97
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-piperidin-1-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-piperidin-1-ylpropyl)pyrimidin-2-amine (CID 10230308) is 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-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-piperidin-1-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-piperidin-1-ylpropyl)pyrimidin-2-amine is Fc1ccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2ccnc(NCCCN3CCCCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is NQCRHEGSDMIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N6/c27-19-15-17(5-7-20(19)28)24-23(22-8-6-18(26(29,30)31)16-37(22)35-24)21-9-11-33-25(34-21)32-10-4-14-36-12-2-1-3-13-36/h5-9,11,15-16H,1-4,10,12-14H2,(H,32,33,34).
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
4-[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 532.97 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-piperidin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 10230308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).