4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

C27H22F2N4O — CID 135508491

IUPAC4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCCC5)cc4)cc23)c1F
InChIInChI=1S/C27H22F2N4O/c28-24-5-3-4-20(25(24)29)23-15-32-34-26(23)22-14-31-27-21(22)12-19(13-30-27)18-8-6-17(7-9-18)16-33-10-1-2-11-33/h3-9,12-15H,1-2,10-11,16H2,(H,30,31)
InChIKeyVQQALZOUFBVLQD-UHFFFAOYSA-N
MW456.50 g/mol
LogP6.43
Rot. Bonds5

About 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 135508491) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID135508491
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCCC5)cc4)cc23)c1F
InChIInChI=1S/C27H22F2N4O/c28-24-5-3-4-20(25(24)29)23-15-32-34-26(23)22-14-31-27-21(22)12-19(13-30-27)18-8-6-17(7-9-18)16-33-10-1-2-11-33/h3-9,12-15H,1-2,10-11,16H2,(H,30,31)
InChIKeyVQQALZOUFBVLQD-UHFFFAOYSA-N
XLogP6.43
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 135508491) is 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCCC5)cc4)cc23)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is VQQALZOUFBVLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c28-24-5-3-4-20(25(24)29)23-15-32-34-26(23)22-14-31-27-21(22)12-19(13-30-27)18-8-6-17(7-9-18)16-33-10-1-2-11-33/h3-9,12-15H,1-2,10-11,16H2,(H,30,31).
What are the key properties of 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 456.50 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-5-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 135508491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).