8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one

C27H22F2N8O4S — CID 178028751

IUPAC8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ncc[nH]2)c2cc3c(cc21)N(c1ncc(F)cc1F)Cc1c[nH]c2c(=O)n(C)cc-3c12
InChIInChI=1S/C27H22F2N8O4S/c1-14(38)35-5-6-37(42(40,41)27-30-3-4-31-27)22-8-17-18-13-34(2)26(39)24-23(18)15(10-32-24)12-36(20(17)9-21(22)35)25-19(29)7-16(28)11-33-25/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,30,31)
InChIKeyWWQCTHQNXADICP-UHFFFAOYSA-N
MW592.59 g/mol
LogP3.14
Rot. Bonds3

About 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one

8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one (PubChem CID 178028751) has the molecular formula C27H22F2N8O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one.

Molecular Properties

Compound Name8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
PubChem CID178028751
Molecular FormulaC27H22F2N8O4S
Molecular Weight592.59 g/mol
Exact Mass592.15
IUPAC Name8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ncc[nH]2)c2cc3c(cc21)N(c1ncc(F)cc1F)Cc1c[nH]c2c(=O)n(C)cc-3c12
InChIInChI=1S/C27H22F2N8O4S/c1-14(38)35-5-6-37(42(40,41)27-30-3-4-31-27)22-8-17-18-13-34(2)26(39)24-23(18)15(10-32-24)12-36(20(17)9-21(22)35)25-19(29)7-16(28)11-33-25/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,30,31)
InChIKeyWWQCTHQNXADICP-UHFFFAOYSA-N
XLogP3.14
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one?
The IUPAC name of 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one (CID 178028751) is 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one.
What is the SMILES notation for 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one?
The canonical SMILES for 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one is CC(=O)N1CCN(S(=O)(=O)c2ncc[nH]2)c2cc3c(cc21)N(c1ncc(F)cc1F)Cc1c[nH]c2c(=O)n(C)cc-3c12.
What is the InChIKey of 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one?
The InChIKey is WWQCTHQNXADICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O4S/c1-14(38)35-5-6-37(42(40,41)27-30-3-4-31-27)22-8-17-18-13-34(2)26(39)24-23(18)15(10-32-24)12-36(20(17)9-21(22)35)25-19(29)7-16(28)11-33-25/h3-4,7-11,13,32H,5-6,12H2,1-2H3,(H,30,31).
What are the key properties of 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one?
8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one has a molecular weight of 592.59 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one is sourced from PubChem (CID 178028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).