butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid

C20H24F3N5O4S — CID 66858672

IUPACbutyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid
SMILESCCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H24F3N5O4S/c1-4-5-8-28(19(29)30)33(31,32)10-7-16-13(2)25-26(3)18(16)27-9-6-14-11-15(20(21,22)23)12-24-17(14)27/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,29,30)
InChIKeyQIMKLVFTTWAFEQ-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.74
Rot. Bonds8

About butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid

butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid (PubChem CID 66858672) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid.

Molecular Properties

Compound Namebutyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid
PubChem CID66858672
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Namebutyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid
SMILESCCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H24F3N5O4S/c1-4-5-8-28(19(29)30)33(31,32)10-7-16-13(2)25-26(3)18(16)27-9-6-14-11-15(20(21,22)23)12-24-17(14)27/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,29,30)
InChIKeyQIMKLVFTTWAFEQ-UHFFFAOYSA-N
XLogP3.74
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid?
The IUPAC name of butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid (CID 66858672) is butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid.
What is the SMILES notation for butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid?
The canonical SMILES for butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid is CCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21.
What is the InChIKey of butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid?
The InChIKey is QIMKLVFTTWAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-4-5-8-28(19(29)30)33(31,32)10-7-16-13(2)25-26(3)18(16)27-9-6-14-11-15(20(21,22)23)12-24-17(14)27/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,29,30).
What are the key properties of butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid?
butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid has a molecular weight of 487.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]carbamic acid is sourced from PubChem (CID 66858672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).