5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C21H21ClFN7O3 — CID 130299946

IUPAC5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ncc(N)cc12
InChIInChI=1S/C21H21ClFN7O3/c22-15-3-1-2-11(18(15)23)7-26-16(31)9-29(13-4-5-13)17(32)10-30-21-14(6-12(24)8-27-21)19(28-30)20(25)33/h1-3,6,8,13H,4-5,7,9-10,24H2,(H2,25,33)(H,26,31)
InChIKeyXVDKGEQPVFMYJD-UHFFFAOYSA-N
MW473.90 g/mol
LogP1.21
Rot. Bonds8

About 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 130299946) has the molecular formula C21H21ClFN7O3 and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID130299946
Molecular FormulaC21H21ClFN7O3
Molecular Weight473.90 g/mol
Exact Mass473.14
IUPAC Name5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ncc(N)cc12
InChIInChI=1S/C21H21ClFN7O3/c22-15-3-1-2-11(18(15)23)7-26-16(31)9-29(13-4-5-13)17(32)10-30-21-14(6-12(24)8-27-21)19(28-30)20(25)33/h1-3,6,8,13H,4-5,7,9-10,24H2,(H2,25,33)(H,26,31)
InChIKeyXVDKGEQPVFMYJD-UHFFFAOYSA-N
XLogP1.21
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 130299946) is 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ncc(N)cc12.
What is the InChIKey of 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is XVDKGEQPVFMYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O3/c22-15-3-1-2-11(18(15)23)7-26-16(31)9-29(13-4-5-13)17(32)10-30-21-14(6-12(24)8-27-21)19(28-30)20(25)33/h1-3,6,8,13H,4-5,7,9-10,24H2,(H2,25,33)(H,26,31).
What are the key properties of 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 130299946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).