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

C26H24ClFN4O4 — CID 164830434

IUPAC[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(Cl)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24ClFN4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-20(21)28)25(34)18-10-29-26-23(18)24(19(27)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1
InChIKeyUOMJUIXTAUJLTF-CVEARBPZSA-N
MW510.95 g/mol
LogP5.03
Rot. Bonds7

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

[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone (PubChem CID 164830434) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
PubChem CID164830434
Molecular FormulaC26H24ClFN4O4
Molecular Weight510.95 g/mol
Exact Mass510.15
IUPAC Name[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(Cl)c(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C26H24ClFN4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-20(21)28)25(34)18-10-29-26-23(18)24(19(27)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1
InChIKeyUOMJUIXTAUJLTF-CVEARBPZSA-N
XLogP5.03
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The IUPAC name of [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone (CID 164830434) is [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone.
What is the SMILES notation for [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The canonical SMILES for [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone is Cc1nc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(Cl)c(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
The InChIKey is UOMJUIXTAUJLTF-CVEARBPZSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-14-17(8-9-22(31-14)36-21-5-3-2-4-20(21)28)25(34)18-10-29-26-23(18)24(19(27)11-30-26)32-15-6-7-16(12-33)35-13-15/h2-5,8-11,15-16,33H,6-7,12-13H2,1H3,(H2,29,30,32)/t15-,16+/m1/s1.
What are the key properties of [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone?
[5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone has a molecular weight of 510.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2-fluorophenoxy)-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 164830434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).