3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C54H60F4N12O6 — CID 158742674

About 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 158742674) has the molecular formula C54H60F4N12O6 and a molecular weight of 1049.14 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 158742674
• Molecular Formula: C54H60F4N12O6
• Molecular Weight: 1049.14 g/mol
• Exact Mass: 1048.47
• IUPAC Name: 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCCF)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C27H29F3N6O3.C27H31FN6O3/c1-34-11-12-36(25(38)16-34)15-21-7-8-24(32-22(21)17-37)35(2)26(39)33-23-13-19(9-10-27(28,29)30)20(14-31-23)6-5-18-3-4-18;1-32-12-13-34(26(36)17-32)16-22-9-10-25(30-23(22)18-35)33(2)27(37)31-24-14-20(4-3-11-28)21(15-29-24)8-7-19-5-6-19/h7-8,13-14,17-18H,3-4,9-12,15-16H2,1-2H3,(H,31,33,39);9-10,14-15,18-19H,3-6,11-13,16-17H2,1-2H3,(H,29,31,37)
• InChIKey: IMMMXBKVZWVYCJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 197.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.14
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 158742674) is 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCCF)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.

What is the InChIKey of 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is IMMMXBKVZWVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3.C27H31FN6O3/c1-34-11-12-36(25(38)16-34)15-21-7-8-24(32-22(21)17-37)35(2)26(39)33-23-13-19(9-10-27(28,29)30)20(14-31-23)6-5-18-3-4-18;1-32-12-13-34(26(36)17-32)16-22-9-10-25(30-23(22)18-35)33(2)27(37)31-24-14-20(4-3-11-28)21(15-29-24)8-7-19-5-6-19/h7-8,13-14,17-18H,3-4,9-12,15-16H2,1-2H3,(H,31,33,39);9-10,14-15,18-19H,3-6,11-13,16-17H2,1-2H3,(H,29,31,37).

What are the key properties of 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 1049.14 g/mol, XLogP of 6.38, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-cyclopropylethynyl)-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 158742674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).