[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C28H23ClF3N3O5 — CID 164830582

About [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830582) has the molecular formula C28H23ClF3N3O5 and a molecular weight of 573.96 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830582
• Molecular Formula: C28H23ClF3N3O5
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.13
• IUPAC Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC=C(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C28H23ClF3N3O5/c29-20-9-16(40-22-4-2-1-3-21(22)30)7-8-18(20)27(37)19-10-33-28-25(19)26(23(11-34-28)39-14-24(31)32)35-15-5-6-17(12-36)38-13-15/h1-4,7-11,14-15,17,36H,5-6,12-13H2,(H2,33,34,35)/t15-,17+/m1/s1
• InChIKey: PRFZJHSFEJEELL-WBVHZDCISA-N
• XLogP: 6.45
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830582) is [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC=C(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.

What is the InChIKey of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is PRFZJHSFEJEELL-WBVHZDCISA-N. The full InChI is InChI=1S/C28H23ClF3N3O5/c29-20-9-16(40-22-4-2-1-3-21(22)30)7-8-18(20)27(37)19-10-33-28-25(19)26(23(11-34-28)39-14-24(31)32)35-15-5-6-17(12-36)38-13-15/h1-4,7-11,14-15,17,36H,5-6,12-13H2,(H2,33,34,35)/t15-,17+/m1/s1.

What are the key properties of [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 573.96 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2-fluorophenoxy)phenyl]-[5-(2,2-difluoroethenoxy)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).