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

C27H22ClF4N3O5 — CID 164830439

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

[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830439) has the molecular formula C27H22ClF4N3O5 and a molecular weight of 579.93 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830439
• Molecular Formula: C27H22ClF4N3O5
• Molecular Weight: 579.93 g/mol
• Exact Mass: 579.12
• IUPAC Name: [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1ccc(Oc2ccccc2F)cc1Cl)c1c[nH]c2ncc(OC(F)(F)F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C27H22ClF4N3O5/c28-19-9-15(39-21-4-2-1-3-20(21)29)7-8-17(19)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14/h1-4,7-11,14,16,36H,5-6,12-13H2,(H2,33,34,35)/t14-,16+/m1/s1
• InChIKey: JADCDNSWJVJANQ-ZBFHGGJFSA-N
• XLogP: 6.23
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.93
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830439) is [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

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

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

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

The InChIKey is JADCDNSWJVJANQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C27H22ClF4N3O5/c28-19-9-15(39-21-4-2-1-3-20(21)29)7-8-17(19)25(37)18-10-33-26-23(18)24(22(11-34-26)40-27(30,31)32)35-14-5-6-16(12-36)38-13-14/h1-4,7-11,14,16,36H,5-6,12-13H2,(H2,33,34,35)/t14-,16+/m1/s1.

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

[2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 579.93 g/mol, XLogP of 6.23, 8 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]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-(trifluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).