1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H28F2N6O5 — CID 169089127

About 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089127) has the molecular formula C27H28F2N6O5 and a molecular weight of 554.55 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089127
• Molecular Formula: C27H28F2N6O5
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C(=O)Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C(=O)N4CCC4)c32)C1
• InChI: InChI=1S/C27H28F2N6O5/c1-4-20(37)34-9-6-14(13-34)35-25-16(27(38)33-7-5-8-33)12-31-26(30)21(25)24(32-35)17(36)10-15-22(28)18(39-2)11-19(40-3)23(15)29/h4,11-12,14H,1,5-10,13H2,2-3H3,(H2,30,31)/t14-/m0/s1
• InChIKey: JOURXLPKDTTXAM-AWEZNQCLSA-N
• XLogP: 2.54
• TPSA: 132.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169089127) is 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C(=O)Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C(=O)N4CCC4)c32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JOURXLPKDTTXAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H28F2N6O5/c1-4-20(37)34-9-6-14(13-34)35-25-16(27(38)33-7-5-8-33)12-31-26(30)21(25)24(32-35)17(36)10-15-22(28)18(39-2)11-19(40-3)23(15)29/h4,11-12,14H,1,5-10,13H2,2-3H3,(H2,30,31)/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 554.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-7-(azetidine-1-carbonyl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).