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

C26H23ClFN3O4 — CID 164830368

IUPAC[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2cccc(F)c2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H23ClFN3O4/c27-22-11-18(35-17-3-1-2-15(28)10-17)6-7-20(22)25(33)21-12-30-26-24(21)23(8-9-29-26)31-16-4-5-19(13-32)34-14-16/h1-3,6-12,16,19,32H,4-5,13-14H2,(H2,29,30,31)/t16-,19+/m1/s1
InChIKeyDLXSWDRTUUTFAU-APWZRJJASA-N
MW495.94 g/mol
LogP5.33
Rot. Bonds7

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

[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830368) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-chloro-4-(3-fluorophenoxy)phenyl]-[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-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID164830368
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2cccc(F)c2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H23ClFN3O4/c27-22-11-18(35-17-3-1-2-15(28)10-17)6-7-20(22)25(33)21-12-30-26-24(21)23(8-9-29-26)31-16-4-5-19(13-32)34-14-16/h1-3,6-12,16,19,32H,4-5,13-14H2,(H2,29,30,31)/t16-,19+/m1/s1
InChIKeyDLXSWDRTUUTFAU-APWZRJJASA-N
XLogP5.33
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-fluorophenoxy)phenyl]-[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-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830368) is [2-chloro-4-(3-fluorophenoxy)phenyl]-[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-(3-fluorophenoxy)phenyl]-[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-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2cccc(F)c2)cc1Cl)c1c[nH]c2nccc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is DLXSWDRTUUTFAU-APWZRJJASA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c27-22-11-18(35-17-3-1-2-15(28)10-17)6-7-20(22)25(33)21-12-30-26-24(21)23(8-9-29-26)31-16-4-5-19(13-32)34-14-16/h1-3,6-12,16,19,32H,4-5,13-14H2,(H2,29,30,31)/t16-,19+/m1/s1.
What are the key properties of [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 495.94 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 164830368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).