N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C66H56Cl5F2N15O6 — CID 158689983

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 158689983) has the molecular formula C66H56Cl5F2N15O6 and a molecular weight of 1370.53 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 158689983
• Molecular Formula: C66H56Cl5F2N15O6
• Molecular Weight: 1370.53 g/mol
• Exact Mass: 1367.29
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(-c2cc(Cl)ncc2C#N)c1C.Cc1c(-c2cc(Cl)ncn2)c[nH]c1C(=O)NCc1ccc(F)cc1.Cc1c(-c2cc(Cl)ncn2)c[nH]c1C(=O)NCc1ccc(F)cc1.O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2cc(Cl)ncn2)c[nH]1
• InChI: InChI=1S/C17H14Cl2N4O2.2C17H14ClFN4O.C15H14ClN3O2/c18-12-3-1-2-10(4-12)15(8-24)23-17(25)14-5-11(7-20-14)13-6-16(19)22-9-21-13;2*1-10-13(14-6-15(18)23-9-22-14)8-20-16(10)17(24)21-7-11-2-4-12(19)5-3-11;1-4-21-15(20)14-8(2)13(9(3)19-14)11-5-12(16)18-7-10(11)6-17/h1-7,9,15,20,24H,8H2,(H,23,25);2*2-6,8-9,20H,7H2,1H3,(H,21,24);5,7,19H,4H2,1-3H3/t15-;;;/m1.../s1
• InChIKey: IGFJCTCYGNQPMS-HKPSJHCMSA-N
• XLogP: 13.64
• TPSA: 311.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.53
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 158689983) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2cc(Cl)ncc2C#N)c1C.Cc1c(-c2cc(Cl)ncn2)c[nH]c1C(=O)NCc1ccc(F)cc1.Cc1c(-c2cc(Cl)ncn2)c[nH]c1C(=O)NCc1ccc(F)cc1.O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2cc(Cl)ncn2)c[nH]1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is IGFJCTCYGNQPMS-HKPSJHCMSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2.2C17H14ClFN4O.C15H14ClN3O2/c18-12-3-1-2-10(4-12)15(8-24)23-17(25)14-5-11(7-20-14)13-6-16(19)22-9-21-13;2*1-10-13(14-6-15(18)23-9-22-14)8-20-16(10)17(24)21-7-11-2-4-12(19)5-3-11;1-4-21-15(20)14-8(2)13(9(3)19-14)11-5-12(16)18-7-10(11)6-17/h1-7,9,15,20,24H,8H2,(H,23,25);2*2-6,8-9,20H,7H2,1H3,(H,21,24);5,7,19H,4H2,1-3H3/t15-;;;/m1.../s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1370.53 g/mol, XLogP of 13.64, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide;bis(4-(6-chloropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrrole-2-carboxamide);ethyl 4-(2-chloro-5-cyano-4-pyridinyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158689983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).