1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

C30H31F2N5O2 — CID 24853018

IUPAC1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
SMILESO=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F
InChIInChI=1S/C30H31F2N5O2/c31-24-9-10-26(32)23(14-24)18-37-27-15-22(16-33-29(27)34-17-28(37)38)20-5-7-21(8-6-20)30(39)36-13-3-4-25(36)19-35-11-1-2-12-35/h5-10,14-16,25H,1-4,11-13,17-19H2,(H,33,34)/t25-/m0/s1
InChIKeyJTZMBBMMIOHIOW-VWLOTQADSA-N
MW531.61 g/mol
LogP4.69
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 24853018) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
PubChem CID24853018
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
SMILESO=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F
InChIInChI=1S/C30H31F2N5O2/c31-24-9-10-26(32)23(14-24)18-37-27-15-22(16-33-29(27)34-17-28(37)38)20-5-7-21(8-6-20)30(39)36-13-3-4-25(36)19-35-11-1-2-12-35/h5-10,14-16,25H,1-4,11-13,17-19H2,(H,33,34)/t25-/m0/s1
InChIKeyJTZMBBMMIOHIOW-VWLOTQADSA-N
XLogP4.69
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (CID 24853018) is 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is O=C1CNc2ncc(-c3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
The InChIKey is JTZMBBMMIOHIOW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c31-24-9-10-26(32)23(14-24)18-37-27-15-22(16-33-29(27)34-17-28(37)38)20-5-7-21(8-6-20)30(39)36-13-3-4-25(36)19-35-11-1-2-12-35/h5-10,14-16,25H,1-4,11-13,17-19H2,(H,33,34)/t25-/m0/s1.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?
1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 531.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-7-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 24853018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).