methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H27F2N5O3 — CID 26225166

About methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26225166) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26225166
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(F)cc3F)cnc2n1CCc1ccccn1
• InChI: InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)17-5-4-6-17)22-14-21(32-15-18-8-9-19(29)13-23(18)30)16-33-26(22)35(25)12-10-20-7-2-3-11-31-20/h2-3,7-9,11,13-14,16-17,32H,4-6,10,12,15H2,1H3,(H,34,36)
• InChIKey: IEVLDXMGRMAFSB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26225166) is methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(F)cc3F)cnc2n1CCc1ccccn1.

What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is IEVLDXMGRMAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)17-5-4-6-17)22-14-21(32-15-18-8-9-19(29)13-23(18)30)16-33-26(22)35(25)12-10-20-7-2-3-11-31-20/h2-3,7-9,11,13-14,16-17,32H,4-6,10,12,15H2,1H3,(H,34,36).

What are the key properties of methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).