(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C27H23F3N8O5S — CID 139331069

IUPAC(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)n1
InChIInChI=1S/C27H23F3N8O5S/c1-15-32-24(43-36-15)21-10-9-18-19(14-38(23(18)34-21)44(41,42)17-7-3-2-4-8-17)22-20(27(28,29)30)12-31-25(35-22)33-16-6-5-11-37(13-16)26(39)40/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,39,40)(H,31,33,35)/t16-/m0/s1
InChIKeyMPYPVJZVSQJHAU-INIZCTEOSA-N
MW628.59 g/mol
LogP4.66
Rot. Bonds6

About (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331069) has the molecular formula C27H23F3N8O5S and a molecular weight of 628.59 g/mol. Its IUPAC name is (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331069
Molecular FormulaC27H23F3N8O5S
Molecular Weight628.59 g/mol
Exact Mass628.15
IUPAC Name(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)n1
InChIInChI=1S/C27H23F3N8O5S/c1-15-32-24(43-36-15)21-10-9-18-19(14-38(23(18)34-21)44(41,42)17-7-3-2-4-8-17)22-20(27(28,29)30)12-31-25(35-22)33-16-6-5-11-37(13-16)26(39)40/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,39,40)(H,31,33,35)/t16-/m0/s1
InChIKeyMPYPVJZVSQJHAU-INIZCTEOSA-N
XLogP4.66
TPSA169.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[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 (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331069) is (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)cn(S(=O)(=O)c4ccccc4)c3n2)n1.
What is the InChIKey of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is MPYPVJZVSQJHAU-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23F3N8O5S/c1-15-32-24(43-36-15)21-10-9-18-19(14-38(23(18)34-21)44(41,42)17-7-3-2-4-8-17)22-20(27(28,29)30)12-31-25(35-22)33-16-6-5-11-37(13-16)26(39)40/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,39,40)(H,31,33,35)/t16-/m0/s1.
What are the key properties of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 628.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).