N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

C18H19Cl3N6O3 — CID 172854133

About N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 172854133) has the molecular formula C18H19Cl3N6O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
• PubChem CID: 172854133
• Molecular Formula: C18H19Cl3N6O3
• Molecular Weight: 473.75 g/mol
• Exact Mass: 472.06
• IUPAC Name: N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
• SMILES: Cc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CC[C@H](N)C2)c(Cl)c1Cl.Cl
• InChI: InChI=1S/C18H18Cl2N6O3.ClH/c1-8-13(19)14(20)15(22-8)16(27)23-11-3-2-9(17-24-25-18(28)29-17)6-12(11)26-5-4-10(21)7-26;/h2-3,6,10,22H,4-5,7,21H2,1H3,(H,23,27)(H,25,28);1H/t10-;/m0./s1
• InChIKey: YLUDLOJOMBRIJQ-PPHPATTJSA-N
• XLogP: 3.18
• TPSA: 133.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.75
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 172854133) is N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is Cc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CC[C@H](N)C2)c(Cl)c1Cl.Cl.

What is the InChIKey of N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?

The InChIKey is YLUDLOJOMBRIJQ-PPHPATTJSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3.ClH/c1-8-13(19)14(20)15(22-8)16(27)23-11-3-2-9(17-24-25-18(28)29-17)6-12(11)26-5-4-10(21)7-26;/h2-3,6,10,22H,4-5,7,21H2,1H3,(H,23,27)(H,25,28);1H/t10-;/m0./s1.

What are the key properties of N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?

N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 473.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 172854133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).