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

C30H33FN6O3 — CID 135915174

IUPAC2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C30H33FN6O3/c1-18(13-19-14-21(31)5-6-26(19)40-2)33-23-7-8-32-29(38)27(23)28-34-24-15-20-17-37(12-11-36-9-3-4-10-36)30(39)22(20)16-25(24)35-28/h5-8,14-16,18H,3-4,9-13,17H2,1-2H3,(H,34,35)(H2,32,33,38)/t18-/m0/s1
InChIKeyYMSMPQVENWYRFP-SFHVURJKSA-N
MW544.63 g/mol
LogP4.16
Rot. Bonds9

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

2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 135915174) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID135915174
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C30H33FN6O3/c1-18(13-19-14-21(31)5-6-26(19)40-2)33-23-7-8-32-29(38)27(23)28-34-24-15-20-17-37(12-11-36-9-3-4-10-36)30(39)22(20)16-25(24)35-28/h5-8,14-16,18H,3-4,9-13,17H2,1-2H3,(H,34,35)(H2,32,33,38)/t18-/m0/s1
InChIKeyYMSMPQVENWYRFP-SFHVURJKSA-N
XLogP4.16
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 135915174) is 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.
What is the InChIKey of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is YMSMPQVENWYRFP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-18(13-19-14-21(31)5-6-26(19)40-2)33-23-7-8-32-29(38)27(23)28-34-24-15-20-17-37(12-11-36-9-3-4-10-36)30(39)22(20)16-25(24)35-28/h5-8,14-16,18H,3-4,9-13,17H2,1-2H3,(H,34,35)(H2,32,33,38)/t18-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 544.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 135915174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).