N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C19H17F6N3O5S2 — CID 87461692

IUPACN-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCOCC1)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)s1
InChIInChI=1S/C17H16F3N3O3S2.C2HF3O2/c18-17(19,20)14-9-12-11(3-6-21-16(12)22-14)13-1-2-15(27-13)28(24,25)23-10-4-7-26-8-5-10;3-2(4,5)1(6)7/h1-3,6,9-10,23H,4-5,7-8H2,(H,21,22);(H,6,7)
InChIKeyBFCIOAOPJBLVHY-UHFFFAOYSA-N
MW545.48 g/mol
LogP4.40
Rot. Bonds4

About N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 87461692) has the molecular formula C19H17F6N3O5S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID87461692
Molecular FormulaC19H17F6N3O5S2
Molecular Weight545.48 g/mol
Exact Mass545.05
IUPAC NameN-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCOCC1)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)s1
InChIInChI=1S/C17H16F3N3O3S2.C2HF3O2/c18-17(19,20)14-9-12-11(3-6-21-16(12)22-14)13-1-2-15(27-13)28(24,25)23-10-4-7-26-8-5-10;3-2(4,5)1(6)7/h1-3,6,9-10,23H,4-5,7-8H2,(H,21,22);(H,6,7)
InChIKeyBFCIOAOPJBLVHY-UHFFFAOYSA-N
XLogP4.40
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 87461692) is N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1CCOCC1)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)s1.
What is the InChIKey of N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFCIOAOPJBLVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2.C2HF3O2/c18-17(19,20)14-9-12-11(3-6-21-16(12)22-14)13-1-2-15(27-13)28(24,25)23-10-4-7-26-8-5-10;3-2(4,5)1(6)7/h1-3,6,9-10,23H,4-5,7-8H2,(H,21,22);(H,6,7).
What are the key properties of N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87461692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).