2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid

C25H26FN5O4 — CID 149356146

IUPAC2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid
SMILESCOc1cc(CC2=NC(CC(=O)NCc3cccn3C)c3nc(F)ccc32)ccc1NCC(=O)O
InChIInChI=1S/C25H26FN5O4/c1-31-9-3-4-16(31)13-28-23(32)12-20-25-17(6-8-22(26)30-25)19(29-20)10-15-5-7-18(21(11-15)35-2)27-14-24(33)34/h3-9,11,20,27H,10,12-14H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyYGZHMUVUJZAYNU-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.86
Rot. Bonds10

About 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid

2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid (PubChem CID 149356146) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid
PubChem CID149356146
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid
SMILESCOc1cc(CC2=NC(CC(=O)NCc3cccn3C)c3nc(F)ccc32)ccc1NCC(=O)O
InChIInChI=1S/C25H26FN5O4/c1-31-9-3-4-16(31)13-28-23(32)12-20-25-17(6-8-22(26)30-25)19(29-20)10-15-5-7-18(21(11-15)35-2)27-14-24(33)34/h3-9,11,20,27H,10,12-14H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyYGZHMUVUJZAYNU-UHFFFAOYSA-N
XLogP2.86
TPSA117.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid?
The IUPAC name of 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid (CID 149356146) is 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid?
The canonical SMILES for 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid is COc1cc(CC2=NC(CC(=O)NCc3cccn3C)c3nc(F)ccc32)ccc1NCC(=O)O.
What is the InChIKey of 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid?
The InChIKey is YGZHMUVUJZAYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-31-9-3-4-16(31)13-28-23(32)12-20-25-17(6-8-22(26)30-25)19(29-20)10-15-5-7-18(21(11-15)35-2)27-14-24(33)34/h3-9,11,20,27H,10,12-14H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid?
2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid has a molecular weight of 479.51 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid is sourced from PubChem (CID 149356146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).