5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one

C30H27F5N6O2 — CID 160633677

IUPAC5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
SMILESO=C1CNC(c2cn3c4c(cc(C(F)(F)F)cc24)CN(C(=O)N2CCCCC(F)(F)C2)CC3)=C1c1cnc2ccccn12
InChIInChI=1S/C30H27F5N6O2/c31-29(32)6-2-4-7-40(17-29)28(43)39-10-9-38-16-21(20-12-19(30(33,34)35)11-18(15-39)27(20)38)26-25(23(42)14-37-26)22-13-36-24-5-1-3-8-41(22)24/h1,3,5,8,11-13,16,37H,2,4,6-7,9-10,14-15,17H2
InChIKeyYFZSHNFSFOKHOR-UHFFFAOYSA-N
MW598.58 g/mol
LogP5.41
Rot. Bonds2

About 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one

5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one (PubChem CID 160633677) has the molecular formula C30H27F5N6O2 and a molecular weight of 598.58 g/mol. Its IUPAC name is 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one.

Molecular Properties

Compound Name5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
PubChem CID160633677
Molecular FormulaC30H27F5N6O2
Molecular Weight598.58 g/mol
Exact Mass598.21
IUPAC Name5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
SMILESO=C1CNC(c2cn3c4c(cc(C(F)(F)F)cc24)CN(C(=O)N2CCCCC(F)(F)C2)CC3)=C1c1cnc2ccccn12
InChIInChI=1S/C30H27F5N6O2/c31-29(32)6-2-4-7-40(17-29)28(43)39-10-9-38-16-21(20-12-19(30(33,34)35)11-18(15-39)27(20)38)26-25(23(42)14-37-26)22-13-36-24-5-1-3-8-41(22)24/h1,3,5,8,11-13,16,37H,2,4,6-7,9-10,14-15,17H2
InChIKeyYFZSHNFSFOKHOR-UHFFFAOYSA-N
XLogP5.41
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one with MolForge

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Related Compounds

10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 161321241
3-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 146262259
5-[6-fluoro-10-(3,3,5-trifluoro-5-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
CID 158218402
5-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
CID 160841454
4-[6-amino-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;bis(3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile);4-imidazo[1,2-a]pyridin-3-yl-5-[10-(piperidine-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;methane
CID 158245720
4-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 135275057
4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 135275107
4-[6-chloro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 146566001
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 158740104
10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3-(3-imidazo[1,2-a]pyridin-3-yl-5-oxo-1,2-dihydropyrrol-4-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
CID 135275040
4-imidazo[1,2-a]pyridin-3-yl-5-[10-(piperidine-1-carbonyl)-6-(trifluoromethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione
CID 167554247
4-[10-(4-ethylpiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one
CID 157228981

Frequently Asked Questions

What is the IUPAC name of 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one?
The IUPAC name of 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one (CID 160633677) is 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one.
What is the SMILES notation for 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one?
The canonical SMILES for 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one is O=C1CNC(c2cn3c4c(cc(C(F)(F)F)cc24)CN(C(=O)N2CCCCC(F)(F)C2)CC3)=C1c1cnc2ccccn12.
What is the InChIKey of 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one?
The InChIKey is YFZSHNFSFOKHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O2/c31-29(32)6-2-4-7-40(17-29)28(43)39-10-9-38-16-21(20-12-19(30(33,34)35)11-18(15-39)27(20)38)26-25(23(42)14-37-26)22-13-36-24-5-1-3-8-41(22)24/h1,3,5,8,11-13,16,37H,2,4,6-7,9-10,14-15,17H2.
What are the key properties of 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one?
5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one has a molecular weight of 598.58 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(3,3-difluoroazepane-1-carbonyl)-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one is sourced from PubChem (CID 160633677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).