4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H23ClF3N5O2 — CID 135257977

IUPAC4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O2/c1-14-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)31(29-14)8-2-7-30-9-11-33-12-10-30/h3-6,13H,2,7-12H2,1H3,(H,28,32)
InChIKeyNFTUNYOVEKPBGO-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.39
Rot. Bonds6

About 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135257977) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135257977
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O2/c1-14-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)31(29-14)8-2-7-30-9-11-33-12-10-30/h3-6,13H,2,7-12H2,1H3,(H,28,32)
InChIKeyNFTUNYOVEKPBGO-UHFFFAOYSA-N
XLogP4.39
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135257977) is 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCCN2CCOCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is NFTUNYOVEKPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-14-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)31(29-14)8-2-7-30-9-11-33-12-10-30/h3-6,13H,2,7-12H2,1H3,(H,28,32).
What are the key properties of 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 481.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135257977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).