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

C29H30FN3O5 — CID 164830414

IUPAC[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C29H30FN3O5/c1-3-36-25-14-32-29-26(27(25)33-18-8-9-20(15-34)37-16-18)22(13-31-29)28(35)21-11-10-19(12-17(21)2)38-24-7-5-4-6-23(24)30/h4-7,10-14,18,20,34H,3,8-9,15-16H2,1-2H3,(H2,31,32,33)/t18-,20+/m1/s1
InChIKeyKGNTXFUQSZASPK-QUCCMNQESA-N
MW519.57 g/mol
LogP5.38
Rot. Bonds9

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

[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (PubChem CID 164830414) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
PubChem CID164830414
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C29H30FN3O5/c1-3-36-25-14-32-29-26(27(25)33-18-8-9-20(15-34)37-16-18)22(13-31-29)28(35)21-11-10-19(12-17(21)2)38-24-7-5-4-6-23(24)30/h4-7,10-14,18,20,34H,3,8-9,15-16H2,1-2H3,(H2,31,32,33)/t18-,20+/m1/s1
InChIKeyKGNTXFUQSZASPK-QUCCMNQESA-N
XLogP5.38
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The IUPAC name of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (CID 164830414) is [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.
What is the SMILES notation for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The canonical SMILES for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is CCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)cc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.
What is the InChIKey of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The InChIKey is KGNTXFUQSZASPK-QUCCMNQESA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-3-36-25-14-32-29-26(27(25)33-18-8-9-20(15-34)37-16-18)22(13-31-29)28(35)21-11-10-19(12-17(21)2)38-24-7-5-4-6-23(24)30/h4-7,10-14,18,20,34H,3,8-9,15-16H2,1-2H3,(H2,31,32,33)/t18-,20+/m1/s1.
What are the key properties of [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone has a molecular weight of 519.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is sourced from PubChem (CID 164830414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).