N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide

C25H27F6N3O3S — CID 172819171

IUPACN-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide
SMILESCOC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C25H27F6N3O3S/c1-23(2,37-3)14-34-13-18(21(25(29,30)31)33-38(35,36)15-7-6-8-15)16-11-12-20(32-22(16)34)17-9-4-5-10-19(17)24(26,27)28/h4-5,9-13,15,21,33H,6-8,14H2,1-3H3/t21-/m0/s1
InChIKeyTZJMJSPVHXIVIP-NRFANRHFSA-N
MW563.56 g/mol
LogP6.22
Rot. Bonds8

About N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide

N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide (PubChem CID 172819171) has the molecular formula C25H27F6N3O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide
PubChem CID172819171
Molecular FormulaC25H27F6N3O3S
Molecular Weight563.56 g/mol
Exact Mass563.17
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide
SMILESCOC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C25H27F6N3O3S/c1-23(2,37-3)14-34-13-18(21(25(29,30)31)33-38(35,36)15-7-6-8-15)16-11-12-20(32-22(16)34)17-9-4-5-10-19(17)24(26,27)28/h4-5,9-13,15,21,33H,6-8,14H2,1-3H3/t21-/m0/s1
InChIKeyTZJMJSPVHXIVIP-NRFANRHFSA-N
XLogP6.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide (CID 172819171) is N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide is COC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)nc21.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide?
The InChIKey is TZJMJSPVHXIVIP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F6N3O3S/c1-23(2,37-3)14-34-13-18(21(25(29,30)31)33-38(35,36)15-7-6-8-15)16-11-12-20(32-22(16)34)17-9-4-5-10-19(17)24(26,27)28/h4-5,9-13,15,21,33H,6-8,14H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide?
N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 563.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 172819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).