N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C64H67Cl3F7N15O10 — CID 162053875

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 162053875) has the molecular formula C64H67Cl3F7N15O10 and a molecular weight of 1445.68 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• PubChem CID: 162053875
• Molecular Formula: C64H67Cl3F7N15O10
• Molecular Weight: 1445.68 g/mol
• Exact Mass: 1443.41
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NC(C)C)ncc1CO.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NOC(F)(F)F)ncc1F.Cc1c(C(=O)N[C@H](CO)c2cccc(Cl)c2)[nH]c(CO)c1-c1ccnc(NOCC(F)(F)F)n1
• InChI: InChI=1S/C23H28ClN5O3.C21H21ClF3N5O4.C20H18ClF4N5O3/c1-12(2)26-23-25-9-16(10-30)21(29-23)19-13(3)20(27-14(19)4)22(32)28-18(11-31)15-6-5-7-17(24)8-15;1-11-17(14-5-6-26-20(29-14)30-34-10-21(23,24)25)16(9-32)27-18(11)19(33)28-15(8-31)12-3-2-4-13(22)7-12;1-9-15(17-13(22)7-26-19(29-17)30-33-20(23,24)25)10(2)27-16(9)18(32)28-14(8-31)11-4-3-5-12(21)6-11/h5-9,12,18,27,30-31H,10-11H2,1-4H3,(H,28,32)(H,25,26,29);2-7,15,27,31-32H,8-10H2,1H3,(H,28,33)(H,26,29,30);3-7,14,27,31H,8H2,1-2H3,(H,28,32)(H,26,29,30)/t18-;15-;14-/m111/s1
• InChIKey: YYXKAPROMLJWEE-GLHOHWJWSA-N
• XLogP: 11.02
• TPSA: 367.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.68
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 162053875) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NC(C)C)ncc1CO.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NOC(F)(F)F)ncc1F.Cc1c(C(=O)N[C@H](CO)c2cccc(Cl)c2)[nH]c(CO)c1-c1ccnc(NOCC(F)(F)F)n1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The InChIKey is YYXKAPROMLJWEE-GLHOHWJWSA-N. The full InChI is InChI=1S/C23H28ClN5O3.C21H21ClF3N5O4.C20H18ClF4N5O3/c1-12(2)26-23-25-9-16(10-30)21(29-23)19-13(3)20(27-14(19)4)22(32)28-18(11-31)15-6-5-7-17(24)8-15;1-11-17(14-5-6-26-20(29-14)30-34-10-21(23,24)25)16(9-32)27-18(11)19(33)28-15(8-31)12-3-2-4-13(22)7-12;1-9-15(17-13(22)7-26-19(29-17)30-33-20(23,24)25)10(2)27-16(9)18(32)28-14(8-31)11-4-3-5-12(21)6-11/h5-9,12,18,27,30-31H,10-11H2,1-4H3,(H,28,32)(H,25,26,29);2-7,15,27,31-32H,8-10H2,1H3,(H,28,33)(H,26,29,30);3-7,14,27,31H,8H2,1-2H3,(H,28,32)(H,26,29,30)/t18-;15-;14-/m111/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 1445.68 g/mol, XLogP of 11.02, 24 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162053875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).