2-[4-[[(2S)-1-(3-chlorothiophen-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

C29H30ClF3N6O4S — CID 136511259

IUPAC2-[4-[[(2S)-1-(3-chlorothiophen-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
SMILESC[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29ClN6O2S.C2HF3O2/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25;3-2(4,5)1(6)7/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35);(H,6,7)/t16-;/m0./s1
InChIKeyAPNOMJFVCJKUGS-NTISSMGPSA-N
MW651.11 g/mol
LogP5.36
Rot. Bonds8

About 2-[4-[[(2S)-1-(3-chlorothiophen-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-chlorothiophen-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 136511259) has the molecular formula C29H30ClF3N6O4S and a molecular weight of 651.11 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(3-chlorothiophen-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-chlorothiophen-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 CID136511259
Molecular FormulaC29H30ClF3N6O4S
Molecular Weight651.11 g/mol
Exact Mass650.17
IUPAC Name2-[4-[[(2S)-1-(3-chlorothiophen-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
SMILESC[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29ClN6O2S.C2HF3O2/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25;3-2(4,5)1(6)7/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35);(H,6,7)/t16-;/m0./s1
InChIKeyAPNOMJFVCJKUGS-NTISSMGPSA-N
XLogP5.36
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(2S)-1-(3-chlorothiophen-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-chlorothiophen-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-chlorothiophen-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 136511259) is 2-[4-[[(2S)-1-(3-chlorothiophen-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-chlorothiophen-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-chlorothiophen-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 C[C@@H](Cc1sccc1Cl)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-chlorothiophen-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 APNOMJFVCJKUGS-NTISSMGPSA-N. The full InChI is InChI=1S/C27H29ClN6O2S.C2HF3O2/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25;3-2(4,5)1(6)7/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35);(H,6,7)/t16-;/m0./s1.
What are the key properties of 2-[4-[[(2S)-1-(3-chlorothiophen-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-chlorothiophen-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 651.11 g/mol, XLogP of 5.36, 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-chlorothiophen-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 136511259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).