4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid

C52H58F2N6O6 — CID 171840768

IUPAC4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC2CCC(C(F)F)N2CC1c1ccc(C(=O)OC[C@@H]2CC[C@H]3CN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)O)cc4)CN23)cc1
InChIInChI=1S/C52H58F2N6O6/c1-30-21-46(64-3)41(39-17-19-55-48(30)39)25-57-23-36-13-14-38(59(36)27-44(57)32-5-9-34(10-6-32)51(61)62)29-66-52(63)35-11-7-33(8-12-35)45-28-60-37(15-16-43(60)50(53)54)24-58(45)26-42-40-18-20-56-49(40)31(2)22-47(42)65-4/h5-12,17-22,36-38,43-45,50,55-56H,13-16,23-29H2,1-4H3,(H,61,62)/t36-,37?,38-,43?,44?,45?/m0/s1
InChIKeyNJUDPJVLZWAYLU-XTCDCYPYSA-N
MW901.07 g/mol
LogP8.88
Rot. Bonds13

About 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid

4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid (PubChem CID 171840768) has the molecular formula C52H58F2N6O6 and a molecular weight of 901.07 g/mol. Its IUPAC name is 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid
PubChem CID171840768
Molecular FormulaC52H58F2N6O6
Molecular Weight901.07 g/mol
Exact Mass900.44
IUPAC Name4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC2CCC(C(F)F)N2CC1c1ccc(C(=O)OC[C@@H]2CC[C@H]3CN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)O)cc4)CN23)cc1
InChIInChI=1S/C52H58F2N6O6/c1-30-21-46(64-3)41(39-17-19-55-48(30)39)25-57-23-36-13-14-38(59(36)27-44(57)32-5-9-34(10-6-32)51(61)62)29-66-52(63)35-11-7-33(8-12-35)45-28-60-37(15-16-43(60)50(53)54)24-58(45)26-42-40-18-20-56-49(40)31(2)22-47(42)65-4/h5-12,17-22,36-38,43-45,50,55-56H,13-16,23-29H2,1-4H3,(H,61,62)/t36-,37?,38-,43?,44?,45?/m0/s1
InChIKeyNJUDPJVLZWAYLU-XTCDCYPYSA-N
XLogP8.88
TPSA126.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid with MolForge

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Related Compounds

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CID 90467622
iptacopan hydrochloride anhydrous
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US9682968, Example-21a
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US9682968, Example-17-8
CID 90467897
Iptacopan Hydrochloride
CID 156613702
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682158
US9682968, Example-17-26
CID 121362574
US9682968, Example-20a
CID 86765017
US9682968, Example-17-15
CID 90465861
US9682968, Example-17-13
CID 90465862
US9682968, Example-22-2a (+)
CID 90466446
US9682968, Example-17-28
CID 90466449

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid?
The IUPAC name of 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid (CID 171840768) is 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC2CCC(C(F)F)N2CC1c1ccc(C(=O)OC[C@@H]2CC[C@H]3CN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)O)cc4)CN23)cc1.
What is the InChIKey of 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid?
The InChIKey is NJUDPJVLZWAYLU-XTCDCYPYSA-N. The full InChI is InChI=1S/C52H58F2N6O6/c1-30-21-46(64-3)41(39-17-19-55-48(30)39)25-57-23-36-13-14-38(59(36)27-44(57)32-5-9-34(10-6-32)51(61)62)29-66-52(63)35-11-7-33(8-12-35)45-28-60-37(15-16-43(60)50(53)54)24-58(45)26-42-40-18-20-56-49(40)31(2)22-47(42)65-4/h5-12,17-22,36-38,43-45,50,55-56H,13-16,23-29H2,1-4H3,(H,61,62)/t36-,37?,38-,43?,44?,45?/m0/s1.
What are the key properties of 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid?
4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid has a molecular weight of 901.07 g/mol, XLogP of 8.88, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,8aS)-6-[[4-[6-(difluoromethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoyl]oxymethyl]-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 171840768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).