4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole

About 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole

4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole (PubChem CID 146346688) has the molecular formula C18H18F3N4O6S- and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole.

Molecular Properties

Compound Name	4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
PubChem CID	146346688
Molecular Formula	C18H18F3N4O6S-
Molecular Weight	475.43 g/mol
Exact Mass	475.09
IUPAC Name	4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
SMILES	Cn1cc(N([C@@H]2CCN(C(=O)O)[C@@H]2CO)S(=O)[O-])c(F)c1C(=O)Nc1ccc(F)c(F)c1
InChI	InChI=1S/C18H19F3N4O6S/c1-23-7-13(25(32(30)31)12-4-5-24(18(28)29)14(12)8-26)15(21)16(23)17(27)22-9-2-3-10(19)11(20)6-9/h2-3,6-7,12,14,26H,4-5,8H2,1H3,(H,22,27)(H,28,29)(H,30,31)/p-1/t12-,14-/m1/s1
InChIKey	CZBSWCUJXJTFDO-TZMCWYRMSA-M
XLogP	1.41
TPSA	138.17 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole?

The IUPAC name of 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole (CID 146346688) is 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole.

What is the SMILES notation for 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole?

The canonical SMILES for 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole is Cn1cc(N([C@@H]2CCN(C(=O)O)[C@@H]2CO)S(=O)[O-])c(F)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole?

The InChIKey is CZBSWCUJXJTFDO-TZMCWYRMSA-M. The full InChI is InChI=1S/C18H19F3N4O6S/c1-23-7-13(25(32(30)31)12-4-5-24(18(28)29)14(12)8-26)15(21)16(23)17(27)22-9-2-3-10(19)11(20)6-9/h2-3,6-7,12,14,26H,4-5,8H2,1H3,(H,22,27)(H,28,29)(H,30,31)/p-1/t12-,14-/m1/s1.

What are the key properties of 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole?

4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole has a molecular weight of 475.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole is sourced from PubChem (CID 146346688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).