3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H38F2N8O6 — CID 139599445

IUPAC3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(CC(=O)N2CCNC(=O)Cn3cnc4c3CCN(C(=O)c3ccc(C)n3C(F)F)C4c3cccc(c3)OCCCNC(=O)C2)on1
InChIInChI=1S/C34H38F2N8O6/c1-21-15-25(50-40-21)17-30(47)41-13-11-38-29(46)19-42-20-39-31-26(42)9-12-43(33(48)27-8-7-22(2)44(27)34(35)36)32(31)23-5-3-6-24(16-23)49-14-4-10-37-28(45)18-41/h3,5-8,15-16,20,32,34H,4,9-14,17-19H2,1-2H3,(H,37,45)(H,38,46)
InChIKeyHVORIPFJUUJLQF-UHFFFAOYSA-N
MW692.72 g/mol
LogP2.56
Rot. Bonds4

About 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 139599445) has the molecular formula C34H38F2N8O6 and a molecular weight of 692.72 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID139599445
Molecular FormulaC34H38F2N8O6
Molecular Weight692.72 g/mol
Exact Mass692.29
IUPAC Name3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(CC(=O)N2CCNC(=O)Cn3cnc4c3CCN(C(=O)c3ccc(C)n3C(F)F)C4c3cccc(c3)OCCCNC(=O)C2)on1
InChIInChI=1S/C34H38F2N8O6/c1-21-15-25(50-40-21)17-30(47)41-13-11-38-29(46)19-42-20-39-31-26(42)9-12-43(33(48)27-8-7-22(2)44(27)34(35)36)32(31)23-5-3-6-24(16-23)49-14-4-10-37-28(45)18-41/h3,5-8,15-16,20,32,34H,4,9-14,17-19H2,1-2H3,(H,37,45)(H,38,46)
InChIKeyHVORIPFJUUJLQF-UHFFFAOYSA-N
XLogP2.56
TPSA156.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.72
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

4-[4-[3-(3-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]imidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 67420677
[3-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate
CID 69296546
3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium chloride
CID 87252980
3-[[2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propyl-trimethylazanium
CID 87252981
(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961177
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-N-(oxolan-3-yl)acetamide
CID 122648428
N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 141641362
(8S,11S)-10-[2-(2,4-difluorophenyl)-3-methylimidazole-4-carbonyl]-7-oxa-10,13,18,24-tetrazatetracyclo[18.3.1.12,6.18,11]hexacosa-1(24),2(26),3,5,20,22-hexaene-12,19-dione
CID 176256268
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24597942
6-(2,5-dimethylfuran-3-yl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46528273
6-(2,5-dimethylfuran-3-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55501294
rel-(2S,6R)-4-[(5-fluoro-3-pyridinyl)carbonyl]-12-[(1-methyl-1H-imidazol-5-yl)carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one
CID 155918454

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 139599445) is 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1cc(CC(=O)N2CCNC(=O)Cn3cnc4c3CCN(C(=O)c3ccc(C)n3C(F)F)C4c3cccc(c3)OCCCNC(=O)C2)on1.
What is the InChIKey of 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is HVORIPFJUUJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N8O6/c1-21-15-25(50-40-21)17-30(47)41-13-11-38-29(46)19-42-20-39-31-26(42)9-12-43(33(48)27-8-7-22(2)44(27)34(35)36)32(31)23-5-3-6-24(16-23)49-14-4-10-37-28(45)18-41/h3,5-8,15-16,20,32,34H,4,9-14,17-19H2,1-2H3,(H,37,45)(H,38,46).
What are the key properties of 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 692.72 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-16-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 139599445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).