(2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C30H32F2N6O2 — CID 24853126

About (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 24853126) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
• PubChem CID: 24853126
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
• SMILES: O=C1CNc2ncc(-c3ccc(NC(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F
• InChI: InChI=1S/C30H32F2N6O2/c31-23-7-10-26(32)22(14-23)18-38-27-15-21(16-33-29(27)34-17-28(38)39)20-5-8-24(9-6-20)35-30(40)37-13-3-4-25(37)19-36-11-1-2-12-36/h5-10,14-16,25H,1-4,11-13,17-19H2,(H,33,34)(H,35,40)/t25-/m0/s1
• InChIKey: JAZVQJUVAORFAG-VWLOTQADSA-N
• XLogP: 5.08
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 24853126) is (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is O=C1CNc2ncc(-c3ccc(NC(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F.

What is the InChIKey of (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?

The InChIKey is JAZVQJUVAORFAG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c31-23-7-10-26(32)22(14-23)18-38-27-15-21(16-33-29(27)34-17-28(38)39)20-5-8-24(9-6-20)35-30(40)37-13-3-4-25(37)19-36-11-1-2-12-36/h5-10,14-16,25H,1-4,11-13,17-19H2,(H,33,34)(H,35,40)/t25-/m0/s1.

What are the key properties of (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?

(2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[1-[(2,5-difluorophenyl)methyl]-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 24853126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).