3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C45H47F4N7O4 — CID 164923695

IUPAC3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)C2CCN(C[C@@H]3CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)CC2)C4)C(=O)N1
InChIInChI=1S/C45H47F4N7O4/c46-34-17-30(18-35(47)40(34)42-41-32(10-14-54(42)24-38(48)49)31-3-1-2-4-36(31)50-41)53-13-7-25(20-53)19-52-11-8-26(9-12-52)44(59)55-21-27-15-29-23-56(37-5-6-39(57)51-43(37)58)45(60)33(29)16-28(27)22-55/h1-4,15-18,25-26,37-38,42,50H,5-14,19-24H2,(H,51,57,58)/t25-,37?,42+/m0/s1
InChIKeyAGCQSQNDIBZTSJ-SWADSOKESA-N
MW825.91 g/mol
LogP5.50
Rot. Bonds8

About 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164923695) has the molecular formula C45H47F4N7O4 and a molecular weight of 825.91 g/mol. Its IUPAC name is 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
PubChem CID164923695
Molecular FormulaC45H47F4N7O4
Molecular Weight825.91 g/mol
Exact Mass825.36
IUPAC Name3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)C2CCN(C[C@@H]3CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)CC2)C4)C(=O)N1
InChIInChI=1S/C45H47F4N7O4/c46-34-17-30(18-35(47)40(34)42-41-32(10-14-54(42)24-38(48)49)31-3-1-2-4-36(31)50-41)53-13-7-25(20-53)19-52-11-8-26(9-12-52)44(59)55-21-27-15-29-23-56(37-5-6-39(57)51-43(37)58)45(60)33(29)16-28(27)22-55/h1-4,15-18,25-26,37-38,42,50H,5-14,19-24H2,(H,51,57,58)/t25-,37?,42+/m0/s1
InChIKeyAGCQSQNDIBZTSJ-SWADSOKESA-N
XLogP5.50
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164923695) is 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)C2CCN(C[C@@H]3CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)CC2)C4)C(=O)N1.
What is the InChIKey of 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AGCQSQNDIBZTSJ-SWADSOKESA-N. The full InChI is InChI=1S/C45H47F4N7O4/c46-34-17-30(18-35(47)40(34)42-41-32(10-14-54(42)24-38(48)49)31-3-1-2-4-36(31)50-41)53-13-7-25(20-53)19-52-11-8-26(9-12-52)44(59)55-21-27-15-29-23-56(37-5-6-39(57)51-43(37)58)45(60)33(29)16-28(27)22-55/h1-4,15-18,25-26,37-38,42,50H,5-14,19-24H2,(H,51,57,58)/t25-,37?,42+/m0/s1.
What are the key properties of 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 825.91 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[(3S)-1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]methyl]piperidine-4-carbonyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).