4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C38H37F3N8O4S — CID 169195586

IUPAC4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cncc43)CC2)cc1
InChIInChI=1S/C38H37F3N8O4S/c1-37(2)34(51)48(27-5-4-24(21-42)30(20-27)38(39,40)41)36(54)49(37)26-6-8-28(9-7-26)53-19-3-14-45-15-10-25(11-16-45)46-17-12-29-31(46)22-43-23-32(29)47-18-13-33(50)44-35(47)52/h4-9,12,17,20,22-23,25H,3,10-11,13-16,18-19H2,1-2H3,(H,44,50,52)
InChIKeyYBQZNZGXHWVVFP-UHFFFAOYSA-N
MW758.83 g/mol
LogP6.40
Rot. Bonds9

About 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 169195586) has the molecular formula C38H37F3N8O4S and a molecular weight of 758.83 g/mol. Its IUPAC name is 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID169195586
Molecular FormulaC38H37F3N8O4S
Molecular Weight758.83 g/mol
Exact Mass758.26
IUPAC Name4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cncc43)CC2)cc1
InChIInChI=1S/C38H37F3N8O4S/c1-37(2)34(51)48(27-5-4-24(21-42)30(20-27)38(39,40)41)36(54)49(37)26-6-8-28(9-7-26)53-19-3-14-45-15-10-25(11-16-45)46-17-12-29-31(46)22-43-23-32(29)47-18-13-33(50)44-35(47)52/h4-9,12,17,20,22-23,25H,3,10-11,13-16,18-19H2,1-2H3,(H,44,50,52)
InChIKeyYBQZNZGXHWVVFP-UHFFFAOYSA-N
XLogP6.40
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;formic acid
CID 170164752
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 177295906
4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
4-[3-[4-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl]piperazin-1-yl]ethoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 167237959
4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 135273199
2-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetic acid
CID 122423208
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 157474445
4-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221110
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 169195586) is 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCCN2CCC(n3ccc4c(N5CCC(=O)NC5=O)cncc43)CC2)cc1.
What is the InChIKey of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YBQZNZGXHWVVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N8O4S/c1-37(2)34(51)48(27-5-4-24(21-42)30(20-27)38(39,40)41)36(54)49(37)26-6-8-28(9-7-26)53-19-3-14-45-15-10-25(11-16-45)46-17-12-29-31(46)22-43-23-32(29)47-18-13-33(50)44-35(47)52/h4-9,12,17,20,22-23,25H,3,10-11,13-16,18-19H2,1-2H3,(H,44,50,52).
What are the key properties of 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 758.83 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-c]pyridin-1-yl]piperidin-1-yl]propoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169195586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).