methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H30F2N4O4 — CID 45160145

IUPACmethyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12
InChIInChI=1S/C26H30F2N4O4/c1-4-15(2)25(33)31-22-19-11-17(29-12-16-7-5-9-20(27)21(16)28)13-30-24(19)32(23(22)26(34)35-3)14-18-8-6-10-36-18/h5,7,9,11,13,15,18,29H,4,6,8,10,12,14H2,1-3H3,(H,31,33)
InChIKeyKYYSTPZBYQHSLA-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.88
Rot. Bonds9

About methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45160145) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45160145
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Namemethyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12
InChIInChI=1S/C26H30F2N4O4/c1-4-15(2)25(33)31-22-19-11-17(29-12-16-7-5-9-20(27)21(16)28)13-30-24(19)32(23(22)26(34)35-3)14-18-8-6-10-36-18/h5,7,9,11,13,15,18,29H,4,6,8,10,12,14H2,1-3H3,(H,31,33)
InChIKeyKYYSTPZBYQHSLA-UHFFFAOYSA-N
XLogP4.88
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45160145) is methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12.
What is the InChIKey of methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KYYSTPZBYQHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-4-15(2)25(33)31-22-19-11-17(29-12-16-7-5-9-20(27)21(16)28)13-30-24(19)32(23(22)26(34)35-3)14-18-8-6-10-36-18/h5,7,9,11,13,15,18,29H,4,6,8,10,12,14H2,1-3H3,(H,31,33).
What are the key properties of methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3-difluorophenyl)methylamino]-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45160145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).