(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C23H26FN5O2 — CID 135260964

IUPAC(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5C)cc3F)c12
InChIInChI=1S/C23H26FN5O2/c1-13-10-27-22-21(13)20(5-6-26-22)31-19-4-3-14(7-17(19)24)8-18(25)23(30)29-12-15-9-16(29)11-28(15)2/h3-7,10,15-16,18H,8-9,11-12,25H2,1-2H3,(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyGODCOZNXBWMCHQ-BQFCYCMXSA-N
MW423.49 g/mol
LogP2.59
Rot. Bonds5

About (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 135260964) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID135260964
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5C)cc3F)c12
InChIInChI=1S/C23H26FN5O2/c1-13-10-27-22-21(13)20(5-6-26-22)31-19-4-3-14(7-17(19)24)8-18(25)23(30)29-12-15-9-16(29)11-28(15)2/h3-7,10,15-16,18H,8-9,11-12,25H2,1-2H3,(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyGODCOZNXBWMCHQ-BQFCYCMXSA-N
XLogP2.59
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 135260964) is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5C)cc3F)c12.
What is the InChIKey of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is GODCOZNXBWMCHQ-BQFCYCMXSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-13-10-27-22-21(13)20(5-6-26-22)31-19-4-3-14(7-17(19)24)8-18(25)23(30)29-12-15-9-16(29)11-28(15)2/h3-7,10,15-16,18H,8-9,11-12,25H2,1-2H3,(H,26,27)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 423.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 135260964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).