(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid

C30H28F3N7O5S — CID 139331011

IUPAC(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H28F3N7O5S/c1-16-9-10-19(14-39(16)29(41)42)35-28-34-13-23(30(31,32)33)26(37-28)22-15-40(46(43,44)20-7-5-4-6-8-20)27-21(22)11-12-24(36-27)25-17(2)38-45-18(25)3/h4-8,11-13,15-16,19H,9-10,14H2,1-3H3,(H,41,42)(H,34,35,37)/t16-,19-/m0/s1
InChIKeyPMBCKCNTRQKXPH-LPHOPBHVSA-N
MW655.66 g/mol
LogP5.96
Rot. Bonds6

About (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid

(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139331011) has the molecular formula C30H28F3N7O5S and a molecular weight of 655.66 g/mol. Its IUPAC name is (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid
PubChem CID139331011
Molecular FormulaC30H28F3N7O5S
Molecular Weight655.66 g/mol
Exact Mass655.18
IUPAC Name(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H28F3N7O5S/c1-16-9-10-19(14-39(16)29(41)42)35-28-34-13-23(30(31,32)33)26(37-28)22-15-40(46(43,44)20-7-5-4-6-8-20)27-21(22)11-12-24(36-27)25-17(2)38-45-18(25)3/h4-8,11-13,15-16,19H,9-10,14H2,1-3H3,(H,41,42)(H,34,35,37)/t16-,19-/m0/s1
InChIKeyPMBCKCNTRQKXPH-LPHOPBHVSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid (CID 139331011) is (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is PMBCKCNTRQKXPH-LPHOPBHVSA-N. The full InChI is InChI=1S/C30H28F3N7O5S/c1-16-9-10-19(14-39(16)29(41)42)35-28-34-13-23(30(31,32)33)26(37-28)22-15-40(46(43,44)20-7-5-4-6-8-20)27-21(22)11-12-24(36-27)25-17(2)38-45-18(25)3/h4-8,11-13,15-16,19H,9-10,14H2,1-3H3,(H,41,42)(H,34,35,37)/t16-,19-/m0/s1.
What are the key properties of (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid?
(2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 655.66 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[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]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).