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

C19H21Cl3N6O3 — CID 172752665

IUPACN-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CCC[C@H](N)C2)c(Cl)c1Cl.Cl
InChIInChI=1S/C19H20Cl2N6O3.ClH/c1-9-14(20)15(21)16(23-9)17(28)24-12-5-4-10(18-25-26-19(29)30-18)7-13(12)27-6-2-3-11(22)8-27;/h4-5,7,11,23H,2-3,6,8,22H2,1H3,(H,24,28)(H,26,29);1H/t11-;/m0./s1
InChIKeyKOUMWXGMZKRZGK-MERQFXBCSA-N
MW487.78 g/mol
LogP3.57
Rot. Bonds4

About N-[2-[(3S)-3-aminopiperidin-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-aminopiperidin-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 172752665) has the molecular formula C19H21Cl3N6O3 and a molecular weight of 487.78 g/mol. Its IUPAC name is N-[2-[(3S)-3-aminopiperidin-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 NameN-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID172752665
Molecular FormulaC19H21Cl3N6O3
Molecular Weight487.78 g/mol
Exact Mass486.07
IUPAC NameN-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CCC[C@H](N)C2)c(Cl)c1Cl.Cl
InChIInChI=1S/C19H20Cl2N6O3.ClH/c1-9-14(20)15(21)16(23-9)17(28)24-12-5-4-10(18-25-26-19(29)30-18)7-13(12)27-6-2-3-11(22)8-27;/h4-5,7,11,23H,2-3,6,8,22H2,1H3,(H,24,28)(H,26,29);1H/t11-;/m0./s1
InChIKeyKOUMWXGMZKRZGK-MERQFXBCSA-N
XLogP3.57
TPSA133.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.78
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-aminopiperidin-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-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 172752665) is N-[2-[(3S)-3-aminopiperidin-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-aminopiperidin-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-aminopiperidin-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)cc2N2CCC[C@H](N)C2)c(Cl)c1Cl.Cl.
What is the InChIKey of N-[2-[(3S)-3-aminopiperidin-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 KOUMWXGMZKRZGK-MERQFXBCSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3.ClH/c1-9-14(20)15(21)16(23-9)17(28)24-12-5-4-10(18-25-26-19(29)30-18)7-13(12)27-6-2-3-11(22)8-27;/h4-5,7,11,23H,2-3,6,8,22H2,1H3,(H,24,28)(H,26,29);1H/t11-;/m0./s1.
What are the key properties of N-[2-[(3S)-3-aminopiperidin-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-aminopiperidin-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 487.78 g/mol, XLogP of 3.57, 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-aminopiperidin-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 172752665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).