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

C29H30FN5O2 — CID 135261007

IUPAC(2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5Cc4ccccc4)cc3F)c12
InChIInChI=1S/C29H30FN5O2/c1-18-14-33-28-27(18)26(9-10-32-28)37-25-8-7-20(11-23(25)30)12-24(31)29(36)35-17-21-13-22(35)16-34(21)15-19-5-3-2-4-6-19/h2-11,14,21-22,24H,12-13,15-17,31H2,1H3,(H,32,33)/t21-,22-,24-/m0/s1
InChIKeyOLQNSSGEPIEMAJ-FIXSFTCYSA-N
MW499.59 g/mol
LogP4.16
Rot. Bonds7

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

(2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 135261007) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
PubChem CID135261007
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name(2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5Cc4ccccc4)cc3F)c12
InChIInChI=1S/C29H30FN5O2/c1-18-14-33-28-27(18)26(9-10-32-28)37-25-8-7-20(11-23(25)30)12-24(31)29(36)35-17-21-13-22(35)16-34(21)15-19-5-3-2-4-6-19/h2-11,14,21-22,24H,12-13,15-17,31H2,1H3,(H,32,33)/t21-,22-,24-/m0/s1
InChIKeyOLQNSSGEPIEMAJ-FIXSFTCYSA-N
XLogP4.16
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 135261007) is (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4C[C@@H]5C[C@H]4CN5Cc4ccccc4)cc3F)c12.
What is the InChIKey of (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is OLQNSSGEPIEMAJ-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-18-14-33-28-27(18)26(9-10-32-28)37-25-8-7-20(11-23(25)30)12-24(31)29(36)35-17-21-13-22(35)16-34(21)15-19-5-3-2-4-6-19/h2-11,14,21-22,24H,12-13,15-17,31H2,1H3,(H,32,33)/t21-,22-,24-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
(2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 499.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 135261007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).