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

C27H27FN4O5 — CID 164830412

IUPAC[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)nc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C27H27FN4O5/c1-15-18(9-10-23(31-15)37-21-6-4-3-5-20(21)28)26(34)19-11-29-27-24(19)25(22(35-2)12-30-27)32-16-7-8-17(13-33)36-14-16/h3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,29,30,32)/t16-,17+/m1/s1
InChIKeyOWAILUXQRVVZAQ-SJORKVTESA-N
MW506.53 g/mol
LogP4.39
Rot. Bonds8

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

[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830412) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID164830412
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4F)nc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C27H27FN4O5/c1-15-18(9-10-23(31-15)37-21-6-4-3-5-20(21)28)26(34)19-11-29-27-24(19)25(22(35-2)12-30-27)32-16-7-8-17(13-33)36-14-16/h3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,29,30,32)/t16-,17+/m1/s1
InChIKeyOWAILUXQRVVZAQ-SJORKVTESA-N
XLogP4.39
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830412) is [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[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 [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[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(Oc4ccccc4F)nc3C)c2c1N[C@@H]1CC[C@@H](CO)OC1.
What is the InChIKey of [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is OWAILUXQRVVZAQ-SJORKVTESA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-15-18(9-10-23(31-15)37-21-6-4-3-5-20(21)28)26(34)19-11-29-27-24(19)25(22(35-2)12-30-27)32-16-7-8-17(13-33)36-14-16/h3-6,9-12,16-17,33H,7-8,13-14H2,1-2H3,(H2,29,30,32)/t16-,17+/m1/s1.
What are the key properties of [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[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 506.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]-[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 164830412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).