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

C27H25ClFN3O5 — CID 164830542

IUPAC[2-chloro-4-(2-fluorophenoxy)phenyl]-[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)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C27H25ClFN3O5/c1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29/h2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32)/t15-,17+/m1/s1
InChIKeyRZYRCVCKDMSXOL-WBVHZDCISA-N
MW525.96 g/mol
LogP5.34
Rot. Bonds8

About [2-chloro-4-(2-fluorophenoxy)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-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 164830542) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is [2-chloro-4-(2-fluorophenoxy)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-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID164830542
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name[2-chloro-4-(2-fluorophenoxy)phenyl]-[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)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C27H25ClFN3O5/c1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29/h2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32)/t15-,17+/m1/s1
InChIKeyRZYRCVCKDMSXOL-WBVHZDCISA-N
XLogP5.34
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-chloro-4-(2-fluorophenoxy)phenyl]-[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 [2-chloro-4-(2-fluorophenoxy)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-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 164830542) is [2-chloro-4-(2-fluorophenoxy)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-fluorophenoxy)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-fluorophenoxy)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(Oc4ccccc4F)cc3Cl)c2c1N[C@@H]1CC[C@@H](CO)OC1.
What is the InChIKey of [2-chloro-4-(2-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is RZYRCVCKDMSXOL-WBVHZDCISA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-35-23-12-31-27-24(25(23)32-15-6-7-17(13-33)36-14-15)19(11-30-27)26(34)18-9-8-16(10-20(18)28)37-22-5-3-2-4-21(22)29/h2-5,8-12,15,17,33H,6-7,13-14H2,1H3,(H2,30,31,32)/t15-,17+/m1/s1.
What are the key properties of [2-chloro-4-(2-fluorophenoxy)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-fluorophenoxy)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 525.96 g/mol, XLogP of 5.34, 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-fluorophenoxy)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 164830542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).