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

C30H33F3N6O4S — CID 136511285

IUPAC2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O2S.C2HF3O2/c1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;3-2(4,5)1(6)7/h5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);(H,6,7)/t18-;/m0./s1
InChIKeyAUYCTESFXAOXFB-FERBBOLQSA-N
MW630.69 g/mol
LogP5.02
Rot. Bonds8

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

2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid (PubChem CID 136511285) has the molecular formula C30H33F3N6O4S and a molecular weight of 630.69 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid
PubChem CID136511285
Molecular FormulaC30H33F3N6O4S
Molecular Weight630.69 g/mol
Exact Mass630.22
IUPAC Name2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O2S.C2HF3O2/c1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;3-2(4,5)1(6)7/h5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);(H,6,7)/t18-;/m0./s1
InChIKeyAUYCTESFXAOXFB-FERBBOLQSA-N
XLogP5.02
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid (CID 136511285) is 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid is Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is AUYCTESFXAOXFB-FERBBOLQSA-N. The full InChI is InChI=1S/C28H32N6O2S.C2HF3O2/c1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;3-2(4,5)1(6)7/h5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);(H,6,7)/t18-;/m0./s1.
What are the key properties of 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid?
2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 630.69 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136511285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).