2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C30H32F2N6O3 — CID 137017459

IUPAC2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1cc(F)cc(C[C@H](C)Nc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCN2CCOCC2)C4=O)c1F
InChIInChI=1S/C30H32F2N6O3/c1-17-11-21(31)13-19(27(17)32)12-18(2)34-23-3-4-33-29(39)26(23)28-35-24-14-20-16-38(6-5-37-7-9-41-10-8-37)30(40)22(20)15-25(24)36-28/h3-4,11,13-15,18H,5-10,12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t18-/m0/s1
InChIKeyXJAOGJLAYRDJLZ-SFHVURJKSA-N
MW562.62 g/mol
LogP3.84
Rot. Bonds8

About 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 137017459) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID137017459
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1cc(F)cc(C[C@H](C)Nc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCN2CCOCC2)C4=O)c1F
InChIInChI=1S/C30H32F2N6O3/c1-17-11-21(31)13-19(27(17)32)12-18(2)34-23-3-4-33-29(39)26(23)28-35-24-14-20-16-38(6-5-37-7-9-41-10-8-37)30(40)22(20)15-25(24)36-28/h3-4,11,13-15,18H,5-10,12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t18-/m0/s1
InChIKeyXJAOGJLAYRDJLZ-SFHVURJKSA-N
XLogP3.84
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 137017459) is 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1cc(F)cc(C[C@H](C)Nc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)CN(CCN2CCOCC2)C4=O)c1F.
What is the InChIKey of 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is XJAOGJLAYRDJLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-17-11-21(31)13-19(27(17)32)12-18(2)34-23-3-4-33-29(39)26(23)28-35-24-14-20-16-38(6-5-37-7-9-41-10-8-37)30(40)22(20)15-25(24)36-28/h3-4,11,13-15,18H,5-10,12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t18-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 562.62 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(2,5-difluoro-3-methylphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 137017459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).