5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide

C17H14F3N5O2S2 — CID 59506845

IUPAC5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESCn1cc(C(F)(F)F)c(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)s2)n1
InChIInChI=1S/C17H14F3N5O2S2/c1-25-9-12(17(18,19)20)15(24-25)13-4-5-14(28-13)29(26,27)23-8-10-7-22-16-11(10)3-2-6-21-16/h2-7,9,23H,8H2,1H3,(H,21,22)
InChIKeyQQSAVXGYWRHMPV-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.52
Rot. Bonds5

About 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide

5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide (PubChem CID 59506845) has the molecular formula C17H14F3N5O2S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
PubChem CID59506845
Molecular FormulaC17H14F3N5O2S2
Molecular Weight441.46 g/mol
Exact Mass441.05
IUPAC Name5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
SMILESCn1cc(C(F)(F)F)c(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)s2)n1
InChIInChI=1S/C17H14F3N5O2S2/c1-25-9-12(17(18,19)20)15(24-25)13-4-5-14(28-13)29(26,27)23-8-10-7-22-16-11(10)3-2-6-21-16/h2-7,9,23H,8H2,1H3,(H,21,22)
InChIKeyQQSAVXGYWRHMPV-UHFFFAOYSA-N
XLogP3.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide (CID 59506845) is 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide is Cn1cc(C(F)(F)F)c(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)s2)n1.
What is the InChIKey of 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is QQSAVXGYWRHMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S2/c1-25-9-12(17(18,19)20)15(24-25)13-4-5-14(28-13)29(26,27)23-8-10-7-22-16-11(10)3-2-6-21-16/h2-7,9,23H,8H2,1H3,(H,21,22).
What are the key properties of 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide?
5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 441.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 59506845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).