1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate

C30H32FN5O4 — CID 135238406

About 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate

1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 135238406) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 135238406
• Molecular Formula: C30H32FN5O4
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.24
• IUPAC Name: 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3C(C)OC(=O)[C@@H](N)[C@@H](C)CC)c1
• InChI: InChI=1S/C30H32FN5O4/c1-6-17(3)28(32)30(38)40-18(4)36-16-25(19-8-9-33-26(31)13-19)24-12-21(15-34-29(24)36)20-10-22(35-27(37)7-2)14-23(11-20)39-5/h7-18,28H,2,6,32H2,1,3-5H3,(H,35,37)/t17-,18?,28-/m0/s1
• InChIKey: DALIIFNKRIBCSP-VQLCAWSVSA-N
• XLogP: 5.47
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate (CID 135238406) is 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3C(C)OC(=O)[C@@H](N)[C@@H](C)CC)c1.

What is the InChIKey of 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is DALIIFNKRIBCSP-VQLCAWSVSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-6-17(3)28(32)30(38)40-18(4)36-16-25(19-8-9-33-26(31)13-19)24-12-21(15-34-29(24)36)20-10-22(35-27(37)7-2)14-23(11-20)39-5/h7-18,28H,2,6,32H2,1,3-5H3,(H,35,37)/t17-,18?,28-/m0/s1.

What are the key properties of 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate?

1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 545.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 135238406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).