7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one

C36H42F2N8O4 — CID 121258277

IUPAC7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2CC(c3ccnc(N4CCn5c(cc6c5CC(F)(F)CC6)C4=O)c3CO)=CN(C)C2=O)nc1
InChIInChI=1S/C36H42F2N8O4/c1-22-17-43(26-20-50-21-26)9-10-44(22)25-3-4-32(40-16-25)41-29-13-24(18-42(2)34(29)48)27-6-8-39-33(28(27)19-47)46-12-11-45-30(35(46)49)14-23-5-7-36(37,38)15-31(23)45/h3-4,6,8,14,16,18,22,26,29,47H,5,7,9-13,15,17,19-21H2,1-2H3,(H,40,41)/t22-,29?/m0/s1
InChIKeyIXXLNIDGDAPNGE-RBQQCVMASA-N
MW688.78 g/mol
LogP3.15
Rot. Bonds7

About 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one

7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one (PubChem CID 121258277) has the molecular formula C36H42F2N8O4 and a molecular weight of 688.78 g/mol. Its IUPAC name is 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one
PubChem CID121258277
Molecular FormulaC36H42F2N8O4
Molecular Weight688.78 g/mol
Exact Mass688.33
IUPAC Name7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2CC(c3ccnc(N4CCn5c(cc6c5CC(F)(F)CC6)C4=O)c3CO)=CN(C)C2=O)nc1
InChIInChI=1S/C36H42F2N8O4/c1-22-17-43(26-20-50-21-26)9-10-44(22)25-3-4-32(40-16-25)41-29-13-24(18-42(2)34(29)48)27-6-8-39-33(28(27)19-47)46-12-11-45-30(35(46)49)14-23-5-7-36(37,38)15-31(23)45/h3-4,6,8,14,16,18,22,26,29,47H,5,7,9-13,15,17,19-21H2,1-2H3,(H,40,41)/t22-,29?/m0/s1
InChIKeyIXXLNIDGDAPNGE-RBQQCVMASA-N
XLogP3.15
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one (CID 121258277) is 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one is C[C@H]1CN(C2COC2)CCN1c1ccc(NC2CC(c3ccnc(N4CCn5c(cc6c5CC(F)(F)CC6)C4=O)c3CO)=CN(C)C2=O)nc1.
What is the InChIKey of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one?
The InChIKey is IXXLNIDGDAPNGE-RBQQCVMASA-N. The full InChI is InChI=1S/C36H42F2N8O4/c1-22-17-43(26-20-50-21-26)9-10-44(22)25-3-4-32(40-16-25)41-29-13-24(18-42(2)34(29)48)27-6-8-39-33(28(27)19-47)46-12-11-45-30(35(46)49)14-23-5-7-36(37,38)15-31(23)45/h3-4,6,8,14,16,18,22,26,29,47H,5,7,9-13,15,17,19-21H2,1-2H3,(H,40,41)/t22-,29?/m0/s1.
What are the key properties of 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one?
7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one has a molecular weight of 688.78 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxo-3,4-dihydropyridin-5-yl]-2-pyridinyl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 121258277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).