N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide

About N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100630532) has the molecular formula C27H24F3N5O3S2 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID	100630532
Molecular Formula	C27H24F3N5O3S2
Molecular Weight	587.65 g/mol
Exact Mass	587.13
IUPAC Name	N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide
SMILES	COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1NS(C)(=O)=O
InChI	InChI=1S/C27H24F3N5O3S2/c1-38-23-16-19(11-12-20(23)33-40(2,36)37)35-25(24(32-26(35)39)21-9-3-4-13-31-21)22-10-6-14-34(22)18-8-5-7-17(15-18)27(28,29)30/h3-16,24-25,33H,1-2H3,(H,32,39)/t24-,25-/m0/s1
InChIKey	VWQDMDWJZQZAAO-DQEYMECFSA-N
XLogP	5.45
TPSA	88.49 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide (CID 100630532) is N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is VWQDMDWJZQZAAO-DQEYMECFSA-N. The full InChI is InChI=1S/C27H24F3N5O3S2/c1-38-23-16-19(11-12-20(23)33-40(2,36)37)35-25(24(32-26(35)39)21-9-3-4-13-31-21)22-10-6-14-34(22)18-8-5-7-17(15-18)27(28,29)30/h3-16,24-25,33H,1-2H3,(H,32,39)/t24-,25-/m0/s1.

What are the key properties of N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 587.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).