4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde

C19H15F3N4O2S — CID 178125117

IUPAC4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1NCC#Cc1nn2c(N)cccc2c1SC(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c1-28-16-10-12(11-27)7-8-13(16)24-9-3-4-14-18(29-19(20,21)22)15-5-2-6-17(23)26(15)25-14/h2,5-8,10-11,24H,9,23H2,1H3
InChIKeyPQWKVVXMCPFDDU-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.81
Rot. Bonds5

About 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde

4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde (PubChem CID 178125117) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
PubChem CID178125117
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1NCC#Cc1nn2c(N)cccc2c1SC(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c1-28-16-10-12(11-27)7-8-13(16)24-9-3-4-14-18(29-19(20,21)22)15-5-2-6-17(23)26(15)25-14/h2,5-8,10-11,24H,9,23H2,1H3
InChIKeyPQWKVVXMCPFDDU-UHFFFAOYSA-N
XLogP3.81
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde (CID 178125117) is 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1NCC#Cc1nn2c(N)cccc2c1SC(F)(F)F.
What is the InChIKey of 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
The InChIKey is PQWKVVXMCPFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-28-16-10-12(11-27)7-8-13(16)24-9-3-4-14-18(29-19(20,21)22)15-5-2-6-17(23)26(15)25-14/h2,5-8,10-11,24H,9,23H2,1H3.
What are the key properties of 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde?
4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde has a molecular weight of 420.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde is sourced from PubChem (CID 178125117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).