4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen

C67H74ClF3N22O4 — CID 158556908

About 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen

4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen (PubChem CID 158556908) has the molecular formula C67H74ClF3N22O4 and a molecular weight of 1343.93 g/mol. Its IUPAC name is 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen
• PubChem CID: 158556908
• Molecular Formula: C67H74ClF3N22O4
• Molecular Weight: 1343.93 g/mol
• Exact Mass: 1342.59
• IUPAC Name: 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen
• SMILES: CCCN(CC)C(=O)c1cc(-c2ncnc3[nH]cc(Cl)c23)c[nH]1.CCN(CCC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)cn1C.CN(CC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)cn1C.Cn1cc(-c2ncnc3[nH]ccc23)cc1C(=O)N(CC1CCC1)CC(F)(F)F.[H][H].[H][H]
• InChI: InChI=1S/C19H20F3N5O.C17H18N6O.C16H18ClN5O.C15H14N6O.2H2/c1-26-9-13(16-14-5-6-23-17(14)25-11-24-16)7-15(26)18(28)27(10-19(20,21)22)8-12-3-2-4-12;1-3-23(8-4-6-18)17(24)14-9-12(10-22(14)2)15-13-5-7-19-16(13)21-11-20-15;1-3-5-22(4-2)16(23)12-6-10(7-18-12)14-13-11(17)8-19-15(13)21-9-20-14;1-20(6-4-16)15(22)12-7-10(8-21(12)2)13-11-3-5-17-14(11)19-9-18-13;;/h5-7,9,11-12H,2-4,8,10H2,1H3,(H,23,24,25);5,7,9-11H,3-4,8H2,1-2H3,(H,19,20,21);6-9,18H,3-5H2,1-2H3,(H,19,20,21);3,5,7-9H,6H2,1-2H3,(H,17,18,19);2*1H
• InChIKey: HQKGOMNQJHIBNQ-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 325.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.93
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen?

The IUPAC name of 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen (CID 158556908) is 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen?

The canonical SMILES for 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen is CCCN(CC)C(=O)c1cc(-c2ncnc3[nH]cc(Cl)c23)c[nH]1.CCN(CCC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)cn1C.CN(CC#N)C(=O)c1cc(-c2ncnc3[nH]ccc23)cn1C.Cn1cc(-c2ncnc3[nH]ccc23)cc1C(=O)N(CC1CCC1)CC(F)(F)F.[H][H].[H][H].

What is the InChIKey of 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen?

The InChIKey is HQKGOMNQJHIBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O.C17H18N6O.C16H18ClN5O.C15H14N6O.2H2/c1-26-9-13(16-14-5-6-23-17(14)25-11-24-16)7-15(26)18(28)27(10-19(20,21)22)8-12-3-2-4-12;1-3-23(8-4-6-18)17(24)14-9-12(10-22(14)2)15-13-5-7-19-16(13)21-11-20-15;1-3-5-22(4-2)16(23)12-6-10(7-18-12)14-13-11(17)8-19-15(13)21-9-20-14;1-20(6-4-16)15(22)12-7-10(8-21(12)2)13-11-3-5-17-14(11)19-9-18-13;;/h5-7,9,11-12H,2-4,8,10H2,1H3,(H,23,24,25);5,7,9-11H,3-4,8H2,1-2H3,(H,19,20,21);6-9,18H,3-5H2,1-2H3,(H,19,20,21);3,5,7-9H,6H2,1-2H3,(H,17,18,19);2*1H.

What are the key properties of 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen?

4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen has a molecular weight of 1343.93 g/mol, XLogP of 11.64, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethyl-N-propyl-1H-pyrrole-2-carboxamide;N-(2-cyanoethyl)-N-ethyl-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyanomethyl)-N,1-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide;N-(cyclobutylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158556908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).