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

C21H17F2N5OS — CID 172571849

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

N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide (PubChem CID 172571849) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 172571849
• Molecular Formula: C21H17F2N5OS
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.11
• IUPAC Name: N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(F)ccc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3C)c1F
• InChI: InChI=1S/C21H17F2N5OS/c1-4-17(29)27-20-14(22)6-5-13(18(20)23)19-12-7-8-28(3)15(12)9-16(25-19)26-21-24-10-11(2)30-21/h4-10H,1H2,2-3H3,(H,27,29)(H,24,25,26)
• InChIKey: XZNISNNYZYFHCK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide (CID 172571849) is N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1c(F)ccc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3C)c1F.

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

The InChIKey is XZNISNNYZYFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-4-17(29)27-20-14(22)6-5-13(18(20)23)19-12-7-8-28(3)15(12)9-16(25-19)26-21-24-10-11(2)30-21/h4-10H,1H2,2-3H3,(H,27,29)(H,24,25,26).

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

N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide has a molecular weight of 425.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[1-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 172571849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).