1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C25H22ClFN4O2 — CID 175716711

IUPAC1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nn1c(-c2ccncc2C#CC2(CF)CC2)cc2c1CCNC2=O
InChIInChI=1S/C25H22ClFN4O2/c1-33-23-19(26)3-2-4-20(23)30-31-21-7-12-29-24(32)18(21)13-22(31)17-6-11-28-14-16(17)5-8-25(15-27)9-10-25/h2-4,6,11,13-14,30H,7,9-10,12,15H2,1H3,(H,29,32)
InChIKeyJCGLVPPYINCPPQ-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.47
Rot. Bonds5

About 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 175716711) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID175716711
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nn1c(-c2ccncc2C#CC2(CF)CC2)cc2c1CCNC2=O
InChIInChI=1S/C25H22ClFN4O2/c1-33-23-19(26)3-2-4-20(23)30-31-21-7-12-29-24(32)18(21)13-22(31)17-6-11-28-14-16(17)5-8-25(15-27)9-10-25/h2-4,6,11,13-14,30H,7,9-10,12,15H2,1H3,(H,29,32)
InChIKeyJCGLVPPYINCPPQ-UHFFFAOYSA-N
XLogP4.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 175716711) is 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nn1c(-c2ccncc2C#CC2(CF)CC2)cc2c1CCNC2=O.
What is the InChIKey of 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is JCGLVPPYINCPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-33-23-19(26)3-2-4-20(23)30-31-21-7-12-29-24(32)18(21)13-22(31)17-6-11-28-14-16(17)5-8-25(15-27)9-10-25/h2-4,6,11,13-14,30H,7,9-10,12,15H2,1H3,(H,29,32).
What are the key properties of 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 464.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxyanilino)-2-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 175716711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).