2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

C20H12F3N7O2S — CID 66735104

IUPAC2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C20H12F3N7O2S/c1-11(20(21,22)23)29-33(31,32)14-9-26-18(27-10-14)17-16(7-25)15-5-12(6-24)8-28-19(15)30(17)13-3-2-4-13/h2-5,8-11,29H,1H3/t11-/m0/s1
InChIKeyKELBXLRYVRQMAJ-NSHDSACASA-N
MW471.42 g/mol
LogP2.88
Rot. Bonds5

About 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (PubChem CID 66735104) has the molecular formula C20H12F3N7O2S and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
PubChem CID66735104
Molecular FormulaC20H12F3N7O2S
Molecular Weight471.42 g/mol
Exact Mass471.07
IUPAC Name2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C20H12F3N7O2S/c1-11(20(21,22)23)29-33(31,32)14-9-26-18(27-10-14)17-16(7-25)15-5-12(6-24)8-28-19(15)30(17)13-3-2-4-13/h2-5,8-11,29H,1H3/t11-/m0/s1
InChIKeyKELBXLRYVRQMAJ-NSHDSACASA-N
XLogP2.88
TPSA137.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The IUPAC name of 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (CID 66735104) is 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)nc1)C(F)(F)F.
What is the InChIKey of 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The InChIKey is KELBXLRYVRQMAJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H12F3N7O2S/c1-11(20(21,22)23)29-33(31,32)14-9-26-18(27-10-14)17-16(7-25)15-5-12(6-24)8-28-19(15)30(17)13-3-2-4-13/h2-5,8-11,29H,1H3/t11-/m0/s1.
What are the key properties of 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide has a molecular weight of 471.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 66735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).