N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C31H32F2N6O4 — CID 147824342

About N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 147824342) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 147824342
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(C(=O)c3c(F)c(OC)cc(OC)c3F)c[nH]c2cn1
• InChI: InChI=1S/C31H32F2N6O4/c1-5-27(40)37-22-13-18(39-11-9-38(6-2)10-12-39)7-8-21(22)36-26-14-19-20(16-34-23(19)17-35-26)31(41)28-29(32)24(42-3)15-25(43-4)30(28)33/h5,7-8,13-17,34H,1,6,9-12H2,2-4H3,(H,35,36)(H,37,40)
• InChIKey: HPVPOLXPBDPXHG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
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 N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 147824342) is N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(C(=O)c3c(F)c(OC)cc(OC)c3F)c[nH]c2cn1.

What is the InChIKey of N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is HPVPOLXPBDPXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-5-27(40)37-22-13-18(39-11-9-38(6-2)10-12-39)7-8-21(22)36-26-14-19-20(16-34-23(19)17-35-26)31(41)28-29(32)24(42-3)15-25(43-4)30(28)33/h5,7-8,13-17,34H,1,6,9-12H2,2-4H3,(H,35,36)(H,37,40).

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

N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 590.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 147824342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).