(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C27H22FN3O4 — CID 75202028

IUPAC(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccc3ccn(Cc4ccc(F)cc4)c3n2)cc1)c1ccon1
InChIInChI=1S/C27H22FN3O4/c28-21-6-1-18(2-7-21)16-31-13-11-20-3-8-22(29-27(20)31)17-34-23-9-4-19(5-10-23)24(15-26(32)33)25-12-14-35-30-25/h1-14,24H,15-17H2,(H,32,33)/t24-/m0/s1
InChIKeyPUTWBHHBUCHPEM-DEOSSOPVSA-N
MW471.49 g/mol
LogP5.40
Rot. Bonds9

About (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 75202028) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID75202028
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OCc2ccc3ccn(Cc4ccc(F)cc4)c3n2)cc1)c1ccon1
InChIInChI=1S/C27H22FN3O4/c28-21-6-1-18(2-7-21)16-31-13-11-20-3-8-22(29-27(20)31)17-34-23-9-4-19(5-10-23)24(15-26(32)33)25-12-14-35-30-25/h1-14,24H,15-17H2,(H,32,33)/t24-/m0/s1
InChIKeyPUTWBHHBUCHPEM-DEOSSOPVSA-N
XLogP5.40
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 75202028) is (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is O=C(O)C[C@@H](c1ccc(OCc2ccc3ccn(Cc4ccc(F)cc4)c3n2)cc1)c1ccon1.
What is the InChIKey of (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is PUTWBHHBUCHPEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FN3O4/c28-21-6-1-18(2-7-21)16-31-13-11-20-3-8-22(29-27(20)31)17-34-23-9-4-19(5-10-23)24(15-26(32)33)25-12-14-35-30-25/h1-14,24H,15-17H2,(H,32,33)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
(3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 471.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 75202028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).