2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C31H34F2N6O3 — CID 175849224

About 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 175849224) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 175849224
• Molecular Formula: C31H34F2N6O3
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(N2CCN(CC)CC2)ccc1Nc1ccc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1
• InChI: InChI=1S/C31H34F2N6O3/c1-5-37-12-14-38(15-13-37)20-6-7-23(21(16-20)19(2)31(34)40)35-28-9-8-25-24(36-28)10-11-39(25)18-22-29(32)26(41-3)17-27(42-4)30(22)33/h6-11,16-17H,2,5,12-15,18H2,1,3-4H3,(H2,34,40)(H,35,36)
• InChIKey: LAXKCMUWXVRMED-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 175849224) is 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=C(C(N)=O)c1cc(N2CCN(CC)CC2)ccc1Nc1ccc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1.

What is the InChIKey of 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is LAXKCMUWXVRMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-5-37-12-14-38(15-13-37)20-6-7-23(21(16-20)19(2)31(34)40)35-28-9-8-25-24(36-28)10-11-39(25)18-22-29(32)26(41-3)17-27(42-4)30(22)33/h6-11,16-17H,2,5,12-15,18H2,1,3-4H3,(H2,34,40)(H,35,36).

What are the key properties of 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 576.65 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175849224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).