2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide

C58H58Cl2F2N12O9 — CID 160875632

About 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide (PubChem CID 160875632) has the molecular formula C58H58Cl2F2N12O9 and a molecular weight of 1176.08 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide
• PubChem CID: 160875632
• Molecular Formula: C58H58Cl2F2N12O9
• Molecular Weight: 1176.08 g/mol
• Exact Mass: 1174.38
• IUPAC Name: 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(O)C2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.O=C(CNC1CC(O)C1)NCc1cccc(Cl)c1F
• InChI: InChI=1S/C29H28ClFN6O4.C16H14N4O3.C13H16ClFN2O2/c1-17(38)24-13-36(26-6-5-19(7-23(24)26)35-20-11-32-16-33-12-20)15-28(41)37(21-8-22(39)9-21)14-27(40)34-10-18-3-2-4-25(30)29(18)31;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;14-11-3-1-2-8(13(11)15)6-17-12(19)7-16-9-4-10(18)5-9/h2-7,11-13,16,21-22,35,39H,8-10,14-15H2,1H3,(H,34,40);2-7,9,19H,8H2,1H3,(H,22,23);1-3,9-10,16,18H,4-7H2,(H,17,19)
• InChIKey: SMIVRRVAZJWUOU-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 287.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.08
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide?

The IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide (CID 160875632) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide.

What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide?

The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(O)C2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.O=C(CNC1CC(O)C1)NCc1cccc(Cl)c1F.

What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide?

The InChIKey is SMIVRRVAZJWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O4.C16H14N4O3.C13H16ClFN2O2/c1-17(38)24-13-36(26-6-5-19(7-23(24)26)35-20-11-32-16-33-12-20)15-28(41)37(21-8-22(39)9-21)14-27(40)34-10-18-3-2-4-25(30)29(18)31;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;14-11-3-1-2-8(13(11)15)6-17-12(19)7-16-9-4-10(18)5-9/h2-7,11-13,16,21-22,35,39H,8-10,14-15H2,1H3,(H,34,40);2-7,9,19H,8H2,1H3,(H,22,23);1-3,9-10,16,18H,4-7H2,(H,17,19).

What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide?

2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide has a molecular weight of 1176.08 g/mol, XLogP of 7.51, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3-hydroxycyclobutyl)acetamide;N-[(3-chloro-2-fluorophenyl)methyl]-2-[(3-hydroxycyclobutyl)amino]acetamide is sourced from PubChem (CID 160875632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).