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

C30H28F3N7O5S — CID 139330766

IUPAC3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CN(C(=O)O)CCC4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H28F3N7O5S/c1-16-11-12-39(29(41)42)15-24(16)36-28-34-13-22(30(31,32)33)26(37-28)21-14-40(46(43,44)19-7-5-4-6-8-19)27-20(21)9-10-23(35-27)25-17(2)38-45-18(25)3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,41,42)(H,34,36,37)
InChIKeyVMEYJBSKNRXKNM-UHFFFAOYSA-N
MW655.66 g/mol
LogP5.82
Rot. Bonds6

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

3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (PubChem CID 139330766) has the molecular formula C30H28F3N7O5S and a molecular weight of 655.66 g/mol. Its IUPAC name is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
PubChem CID139330766
Molecular FormulaC30H28F3N7O5S
Molecular Weight655.66 g/mol
Exact Mass655.18
IUPAC Name3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CN(C(=O)O)CCC4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H28F3N7O5S/c1-16-11-12-39(29(41)42)15-24(16)36-28-34-13-22(30(31,32)33)26(37-28)21-14-40(46(43,44)19-7-5-4-6-8-19)27-20(21)9-10-23(35-27)25-17(2)38-45-18(25)3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,41,42)(H,34,36,37)
InChIKeyVMEYJBSKNRXKNM-UHFFFAOYSA-N
XLogP5.82
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (CID 139330766) is 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CN(C(=O)O)CCC4C)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The InChIKey is VMEYJBSKNRXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O5S/c1-16-11-12-39(29(41)42)15-24(16)36-28-34-13-22(30(31,32)33)26(37-28)21-14-40(46(43,44)19-7-5-4-6-8-19)27-20(21)9-10-23(35-27)25-17(2)38-45-18(25)3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,41,42)(H,34,36,37).
What are the key properties of 3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?
3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 655.66 g/mol, XLogP of 5.82, 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)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139330766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).