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

C23H20F2N6O4 — CID 155058242

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

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 155058242) has the molecular formula C23H20F2N6O4 and a molecular weight of 482.45 g/mol. Its IUPAC name is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 155058242
• Molecular Formula: C23H20F2N6O4
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.15
• IUPAC Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Nc1cc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)[nH]c2cn1
• InChI: InChI=1S/C23H20F2N6O4/c1-5-18(32)28-14-10-31(2)30-23(14)29-17-7-11-6-12(27-13(11)9-26-17)22(33)19-20(24)15(34-3)8-16(35-4)21(19)25/h5-10,27H,1H2,2-4H3,(H,28,32)(H,26,29,30)
• InChIKey: BVEVXXROACFOQJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	3.69
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-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (CID 155058242) is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1cc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)[nH]c2cn1.

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

The InChIKey is BVEVXXROACFOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O4/c1-5-18(32)28-14-10-31(2)30-23(14)29-17-7-11-6-12(27-13(11)9-26-17)22(33)19-20(24)15(34-3)8-16(35-4)21(19)25/h5-10,27H,1H2,2-4H3,(H,28,32)(H,26,29,30).

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

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 482.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).