3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C29H25F4N7O5S — CID 139331268

IUPAC3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(NC3CCCN(C(=O)O)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25F4N7O5S/c1-15-23(16(2)45-38-15)25-22(30)11-19-20(14-40(26(19)36-25)46(43,44)18-8-4-3-5-9-18)24-21(29(31,32)33)12-34-27(37-24)35-17-7-6-10-39(13-17)28(41)42/h3-5,8-9,11-12,14,17H,6-7,10,13H2,1-2H3,(H,41,42)(H,34,35,37)
InChIKeyHHNYULWBNUOONU-UHFFFAOYSA-N
MW659.62 g/mol
LogP5.71
Rot. Bonds6

About 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331268) has the molecular formula C29H25F4N7O5S and a molecular weight of 659.62 g/mol. Its IUPAC name is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331268
Molecular FormulaC29H25F4N7O5S
Molecular Weight659.62 g/mol
Exact Mass659.16
IUPAC Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(NC3CCCN(C(=O)O)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25F4N7O5S/c1-15-23(16(2)45-38-15)25-22(30)11-19-20(14-40(26(19)36-25)46(43,44)18-8-4-3-5-9-18)24-21(29(31,32)33)12-34-27(37-24)35-17-7-6-10-39(13-17)28(41)42/h3-5,8-9,11-12,14,17H,6-7,10,13H2,1-2H3,(H,41,42)(H,34,35,37)
InChIKeyHHNYULWBNUOONU-UHFFFAOYSA-N
XLogP5.71
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331268) is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1noc(C)c1-c1nc2c(cc1F)c(-c1nc(NC3CCCN(C(=O)O)C3)ncc1C(F)(F)F)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is HHNYULWBNUOONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O5S/c1-15-23(16(2)45-38-15)25-22(30)11-19-20(14-40(26(19)36-25)46(43,44)18-8-4-3-5-9-18)24-21(29(31,32)33)12-34-27(37-24)35-17-7-6-10-39(13-17)28(41)42/h3-5,8-9,11-12,14,17H,6-7,10,13H2,1-2H3,(H,41,42)(H,34,35,37).
What are the key properties of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 659.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).