N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide

C18H14F3N3O3S — CID 71260327

IUPACN-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccn(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)14-6-4-13(5-7-14)12-28(26,27)24-10-8-15(11-24)23-17(25)16-3-1-2-9-22-16/h1-11H,12H2,(H,23,25)
InChIKeyCRSBFFMGIUDUCN-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.53
Rot. Bonds5

About N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide

N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide (PubChem CID 71260327) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide
PubChem CID71260327
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccn(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccn1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)14-6-4-13(5-7-14)12-28(26,27)24-10-8-15(11-24)23-17(25)16-3-1-2-9-22-16/h1-11H,12H2,(H,23,25)
InChIKeyCRSBFFMGIUDUCN-UHFFFAOYSA-N
XLogP3.53
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide (CID 71260327) is N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide is O=C(Nc1ccn(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccn1.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide?
The InChIKey is CRSBFFMGIUDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)14-6-4-13(5-7-14)12-28(26,27)24-10-8-15(11-24)23-17(25)16-3-1-2-9-22-16/h1-11H,12H2,(H,23,25).
What are the key properties of N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide?
N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyrrol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71260327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).