3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide

C22H21F2N5O4 — CID 58087110

IUPAC3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCC(NC(C)=O)C4)c3F)c2c1
InChIInChI=1S/C22H21F2N5O4/c1-11(30)27-12-5-6-29(10-12)22(32)28-17-4-3-16(23)18(19(17)24)20(31)15-9-26-21-14(15)7-13(33-2)8-25-21/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,25,26)(H,27,30)(H,28,32)
InChIKeyPMGRKVUOKZXXOJ-UHFFFAOYSA-N
MW457.44 g/mol
LogP2.82
Rot. Bonds5

About 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide

3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 58087110) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID58087110
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCC(NC(C)=O)C4)c3F)c2c1
InChIInChI=1S/C22H21F2N5O4/c1-11(30)27-12-5-6-29(10-12)22(32)28-17-4-3-16(23)18(19(17)24)20(31)15-9-26-21-14(15)7-13(33-2)8-25-21/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,25,26)(H,27,30)(H,28,32)
InChIKeyPMGRKVUOKZXXOJ-UHFFFAOYSA-N
XLogP2.82
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
CID 121408768
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]cyclopropanesulfonamide
CID 90117085
[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143712146
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 46913145
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755089
(3S)-3-acetamido-N-(2-fluoro-4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 95322997

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide (CID 58087110) is 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide is COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCC(NC(C)=O)C4)c3F)c2c1.
What is the InChIKey of 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PMGRKVUOKZXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-11(30)27-12-5-6-29(10-12)22(32)28-17-4-3-16(23)18(19(17)24)20(31)15-9-26-21-14(15)7-13(33-2)8-25-21/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,25,26)(H,27,30)(H,28,32).
What are the key properties of 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide?
3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58087110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).