1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)

C28H34ClF6N7O5 — CID 159816064

About 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159816064) has the molecular formula C28H34ClF6N7O5 and a molecular weight of 698.06 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159816064
• Molecular Formula: C28H34ClF6N7O5
• Molecular Weight: 698.06 g/mol
• Exact Mass: 697.22
• IUPAC Name: 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCC2CCCN2CC2CC2)c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32ClN7O.2C2HF3O2/c1-16-12-27-23(28-13-19-3-2-9-31(19)15-17-4-5-17)24(33)32(16)10-8-26-14-22-20-11-18(25)6-7-21(20)29-30-22;2*3-2(4,5)1(6)7/h6-7,11-12,17,19,26H,2-5,8-10,13-15H2,1H3,(H,27,28)(H,29,30);2*(H,6,7)
• InChIKey: HGLSJJYEMRVXGG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 165.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 159816064) is 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCC2CCCN2CC2CC2)c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HGLSJJYEMRVXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O.2C2HF3O2/c1-16-12-27-23(28-13-19-3-2-9-31(19)15-17-4-5-17)24(33)32(16)10-8-26-14-22-20-11-18(25)6-7-21(20)29-30-22;2*3-2(4,5)1(6)7/h6-7,11-12,17,19,26H,2-5,8-10,13-15H2,1H3,(H,27,28)(H,29,30);2*(H,6,7).

What are the key properties of 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 698.06 g/mol, XLogP of 4.42, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methylpyrazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159816064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).