[4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

[4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123628698) has the molecular formula C56H44F9N11O5 and a molecular weight of 1122.02 g/mol. Its IUPAC name is [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	[4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID	123628698
Molecular Formula	C56H44F9N11O5
Molecular Weight	1122.02 g/mol
Exact Mass	1121.34
IUPAC Name	[4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES	NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)OCn2cnc3c(-c4cncnc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)cccc32)ccc1F
InChI	InChI=1S/C56H44F9N11O5/c57-30-12-27(13-31(58)19-30)16-41(71-45(77)23-76-51-46(50(73-76)52(62)63)36-21-39(36)56(51,64)65)48-38(22-67-24-69-48)35-4-1-6-43-49(35)70-25-74(43)26-81-55(80)75-11-3-7-44(75)54(79)72-42(17-28-14-32(59)20-33(60)15-28)47-34(5-2-10-68-47)29-8-9-40(61)37(18-29)53(66)78/h1-2,4-6,8-10,12-15,18-20,22,24-25,36,39,41-42,44,52H,3,7,11,16-17,21,23,26H2,(H2,66,78)(H,71,77)(H,72,79)
InChIKey	CQWIZMXZXFMJJZ-UHFFFAOYSA-N
XLogP	9.45
TPSA	205.14 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	17
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.02
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Analyze [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123628698) is [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)OCn2cnc3c(-c4cncnc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)cccc32)ccc1F.

What is the InChIKey of [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is CQWIZMXZXFMJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44F9N11O5/c57-30-12-27(13-31(58)19-30)16-41(71-45(77)23-76-51-46(50(73-76)52(62)63)36-21-39(36)56(51,64)65)48-38(22-67-24-69-48)35-4-1-6-43-49(35)70-25-74(43)26-81-55(80)75-11-3-7-44(75)54(79)72-42(17-28-14-32(59)20-33(60)15-28)47-34(5-2-10-68-47)29-8-9-40(61)37(18-29)53(66)78/h1-2,4-6,8-10,12-15,18-20,22,24-25,36,39,41-42,44,52H,3,7,11,16-17,21,23,26H2,(H2,66,78)(H,71,77)(H,72,79).

What are the key properties of [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?

Where does this data come from?

All data for [4-[4-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).