(2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

C27H30F3N7O2 — CID 174263050

About (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

(2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (PubChem CID 174263050) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.

Molecular Properties

• Compound Name: (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
• PubChem CID: 174263050
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
• SMILES: CC(C)(O)[C@](C)(O)c1cc2nc(-c3cnn(C(F)F)c3)c(N3CCN(Cc4ccccc4F)CC3)nc2cn1
• InChI: InChI=1S/C27H30F3N7O2/c1-26(2,38)27(3,39)22-12-20-21(14-31-22)34-24(23(33-20)18-13-32-37(16-18)25(29)30)36-10-8-35(9-11-36)15-17-6-4-5-7-19(17)28/h4-7,12-14,16,25,38-39H,8-11,15H2,1-3H3/t27-/m1/s1
• InChIKey: VVCDJIQHYXYISS-HHHXNRCGSA-N
• XLogP: 3.72
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The IUPAC name of (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (CID 174263050) is (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.

What is the SMILES notation for (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The canonical SMILES for (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is CC(C)(O)[C@](C)(O)c1cc2nc(-c3cnn(C(F)F)c3)c(N3CCN(Cc4ccccc4F)CC3)nc2cn1.

What is the InChIKey of (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The InChIKey is VVCDJIQHYXYISS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-26(2,38)27(3,39)22-12-20-21(14-31-22)34-24(23(33-20)18-13-32-37(16-18)25(29)30)36-10-8-35(9-11-36)15-17-6-4-5-7-19(17)28/h4-7,12-14,16,25,38-39H,8-11,15H2,1-3H3/t27-/m1/s1.

What are the key properties of (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

(2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol has a molecular weight of 541.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 174263050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).