[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H31ClF2N6O — CID 77166037

About [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 77166037) has the molecular formula C29H31ClF2N6O and a molecular weight of 553.06 g/mol. Its IUPAC name is [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 77166037
• Molecular Formula: C29H31ClF2N6O
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.22
• IUPAC Name: [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cc1)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C29H31ClF2N6O/c30-26-22(23(31)9-10-24(26)32)18-37-15-11-33-27-28(37)35-25(16-34-27)19-5-7-20(8-6-19)29(39)38-14-3-4-21(38)17-36-12-1-2-13-36/h5-10,16,21H,1-4,11-15,17-18H2,(H,33,34)
• InChIKey: ZVPHKGROZVJAEV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 77166037) is [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cc1)N1CCCC1CN1CCCC1.

What is the InChIKey of [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is ZVPHKGROZVJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O/c30-26-22(23(31)9-10-24(26)32)18-37-15-11-33-27-28(37)35-25(16-34-27)19-5-7-20(8-6-19)29(39)38-14-3-4-21(38)17-36-12-1-2-13-36/h5-10,16,21H,1-4,11-15,17-18H2,(H,33,34).

What are the key properties of [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 553.06 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 77166037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).