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

C27H24ClF2N3O5 — CID 164830440

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

[2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830440) has the molecular formula C27H24ClF2N3O5 and a molecular weight of 543.95 g/mol. Its IUPAC name is [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 164830440
• Molecular Formula: C27H24ClF2N3O5
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.14
• IUPAC Name: [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: COc1cnc2[nH]cc(C(=O)c3ccc(Oc4c(F)cccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
• InChI: InChI=1S/C27H24ClF2N3O5/c1-36-22-11-32-27-23(24(22)33-14-5-6-16(12-34)37-13-14)18(10-31-27)25(35)17-8-7-15(9-19(17)28)38-26-20(29)3-2-4-21(26)30/h2-4,7-11,14,16,34H,5-6,12-13H2,1H3,(H2,31,32,33)/t14-,16+/m1/s1
• InChIKey: JGDUTIKIIBAOGI-ZBFHGGJFSA-N
• XLogP: 5.48
• TPSA: 105.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830440) is [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

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

The canonical SMILES for [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1cnc2[nH]cc(C(=O)c3ccc(Oc4c(F)cccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.

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

The InChIKey is JGDUTIKIIBAOGI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5/c1-36-22-11-32-27-23(24(22)33-14-5-6-16(12-34)37-13-14)18(10-31-27)25(35)17-8-7-15(9-19(17)28)38-26-20(29)3-2-4-21(26)30/h2-4,7-11,14,16,34H,5-6,12-13H2,1H3,(H2,31,32,33)/t14-,16+/m1/s1.

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

[2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 543.95 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2,6-difluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).