4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate

C33H36F3N7O5S — CID 142624161

IUPAC4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C23H17F3N6O3S.C10H19NO2/c1-12-19(13(2)35-31-12)18-9-8-15-16(20-17(23(24,25)26)10-28-22(27)30-20)11-32(21(15)29-18)36(33,34)14-6-4-3-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-11H,1-2H3,(H2,27,28,30);4-8H2,1-3H3
InChIKeyHBBZKZQTVIVANV-UHFFFAOYSA-N
MW699.76 g/mol
LogP7.01
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate (PubChem CID 142624161) has the molecular formula C33H36F3N7O5S and a molecular weight of 699.76 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate
PubChem CID142624161
Molecular FormulaC33H36F3N7O5S
Molecular Weight699.76 g/mol
Exact Mass699.25
IUPAC Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C23H17F3N6O3S.C10H19NO2/c1-12-19(13(2)35-31-12)18-9-8-15-16(20-17(23(24,25)26)10-28-22(27)30-20)11-32(21(15)29-18)36(33,34)14-6-4-3-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-11H,1-2H3,(H2,27,28,30);4-8H2,1-3H3
InChIKeyHBBZKZQTVIVANV-UHFFFAOYSA-N
XLogP7.01
TPSA159.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[1-(Benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
CID 90448969
4-[3-[[1-(Benzenesulfonyl)-4-piperidyl]methyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628320
N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 100613961
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 66801019
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
CID 66801132
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201239
5-[4-[2-(3-Fluoro-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonyl-3-methyl-1,2-benzoxazole
CID 117621299
4-[1-(Difluoromethyl)-3-(dipyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 118059492
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
CID 123806771
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide
CID 124168862
4-[1-(Benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 139330668
4-[1-(Benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3-methyl-1,2-oxazole
CID 139330679

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate (CID 142624161) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate?
The InChIKey is HBBZKZQTVIVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3S.C10H19NO2/c1-12-19(13(2)35-31-12)18-9-8-15-16(20-17(23(24,25)26)10-28-22(27)30-20)11-32(21(15)29-18)36(33,34)14-6-4-3-5-7-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-11H,1-2H3,(H2,27,28,30);4-8H2,1-3H3.
What are the key properties of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate?
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate has a molecular weight of 699.76 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 142624161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).