1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

C27H25ClFN5O2 — CID 170931627

About 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170931627) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170931627
• Molecular Formula: C27H25ClFN5O2
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncc(F)c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C27H25ClFN5O2/c1-2-24(35)34-11-8-17(9-12-34)20-14-31-27-25(20)26(22(29)15-32-27)33-18-6-7-23(21(28)13-18)36-16-19-5-3-4-10-30-19/h2-7,10,13-15,17H,1,8-9,11-12,16H2,(H2,31,32,33)
• InChIKey: VEEBLSBVWNHAQM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 170931627) is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c[nH]c3ncc(F)c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VEEBLSBVWNHAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-2-24(35)34-11-8-17(9-12-34)20-14-31-27-25(20)26(22(29)15-32-27)33-18-6-7-23(21(28)13-18)36-16-19-5-3-4-10-30-19/h2-7,10,13-15,17H,1,8-9,11-12,16H2,(H2,31,32,33).

What are the key properties of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 505.98 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).