N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide

C17H15F6N3O3S — CID 147217618

IUPACN-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1F
InChIInChI=1S/C17H15F6N3O3S/c1-26-7-10(30(28,29)8-16(4-2-5-16)17(21,22)23)12(19)13(26)15(27)25-9-3-6-24-14(20)11(9)18/h3,6-7H,2,4-5,8H2,1H3,(H,24,25,27)
InChIKeyCGKXMFIVMSYJHP-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.60
Rot. Bonds5

About N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide

N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide (PubChem CID 147217618) has the molecular formula C17H15F6N3O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
PubChem CID147217618
Molecular FormulaC17H15F6N3O3S
Molecular Weight455.38 g/mol
Exact Mass455.07
IUPAC NameN-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1F
InChIInChI=1S/C17H15F6N3O3S/c1-26-7-10(30(28,29)8-16(4-2-5-16)17(21,22)23)12(19)13(26)15(27)25-9-3-6-24-14(20)11(9)18/h3,6-7H,2,4-5,8H2,1H3,(H,24,25,27)
InChIKeyCGKXMFIVMSYJHP-UHFFFAOYSA-N
XLogP3.60
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The IUPAC name of N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide (CID 147217618) is N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC2(C(F)(F)F)CCC2)c(F)c1C(=O)Nc1ccnc(F)c1F.
What is the InChIKey of N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
The InChIKey is CGKXMFIVMSYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3S/c1-26-7-10(30(28,29)8-16(4-2-5-16)17(21,22)23)12(19)13(26)15(27)25-9-3-6-24-14(20)11(9)18/h3,6-7H,2,4-5,8H2,1H3,(H,24,25,27).
What are the key properties of N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide?
N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide is sourced from PubChem (CID 147217618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).