tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

C32H31FN6O3 — CID 22965728

About tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22965728) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 22965728
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
• SMILES: Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Nc3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C32H31FN6O3/c1-32(2,3)42-31(41)35-19-26(40)37-29-25(36-23-8-6-5-7-9-23)18-24-27(20-14-16-34-17-15-20)28(39(4)30(24)38-29)21-10-12-22(33)13-11-21/h5-18,36H,19H2,1-4H3,(H,35,41)(H,37,38,40)
• InChIKey: CGHZKYKIGLBLAB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (CID 22965728) is tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Nc3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.

What is the InChIKey of tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is CGHZKYKIGLBLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-32(2,3)42-31(41)35-19-26(40)37-29-25(36-23-8-6-5-7-9-23)18-24-27(20-14-16-34-17-15-20)28(39(4)30(24)38-29)21-10-12-22(33)13-11-21/h5-18,36H,19H2,1-4H3,(H,35,41)(H,37,38,40).

What are the key properties of tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 566.64 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22965728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).