(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C24H27BrF3N7O4S — CID 167173559

IUPAC(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)[C@@H]2CN(C(=O)CCOCC(=S)[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(Br)cc21
InChIInChI=1S/C24H27BrF3N7O4S/c1-3-34-16-8-14(25)9-29-21(16)35-6-5-33(11-17(35)23(34)38)19(36)4-7-39-12-18(40)13(2)31-15-10-30-32-22(37)20(15)24(26,27)28/h8-10,13,17H,3-7,11-12H2,1-2H3,(H2,31,32,37)/t13-,17-/m0/s1
InChIKeyLNKSFYGDUXJRCC-GUYCJALGSA-N
MW646.49 g/mol
LogP2.61
Rot. Bonds9

About (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 167173559) has the molecular formula C24H27BrF3N7O4S and a molecular weight of 646.49 g/mol. Its IUPAC name is (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID167173559
Molecular FormulaC24H27BrF3N7O4S
Molecular Weight646.49 g/mol
Exact Mass645.10
IUPAC Name(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCCN1C(=O)[C@@H]2CN(C(=O)CCOCC(=S)[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(Br)cc21
InChIInChI=1S/C24H27BrF3N7O4S/c1-3-34-16-8-14(25)9-29-21(16)35-6-5-33(11-17(35)23(34)38)19(36)4-7-39-12-18(40)13(2)31-15-10-30-32-22(37)20(15)24(26,27)28/h8-10,13,17H,3-7,11-12H2,1-2H3,(H2,31,32,37)/t13-,17-/m0/s1
InChIKeyLNKSFYGDUXJRCC-GUYCJALGSA-N
XLogP2.61
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Related Compounds

(10R)-8-[(2S)-2-methylbutyl]-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 166082691
4-[1-[3-[8-methyl-9-sulfanylidene-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192689
4-[[(2S)-1-[3-[(10R)-5-chloro-8-methyl-9-sulfanylidene-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166082660
(10R)-8-methyl-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 164854767
1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
CID 166082598
(10S)-4-methoxy-8-methyl-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 164854777
CID 174157246
CID 174157246
4-[[(2S)-1-[3-[9-cyclopropyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450659
4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192655
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855
4-[[(2S)-1-[3-oxo-3-[(11R)-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192687
4-[[(2S)-1-[3-oxo-3-[(11S)-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170428633

Frequently Asked Questions

What is the IUPAC name of (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 167173559) is (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is CCN1C(=O)[C@@H]2CN(C(=O)CCOCC(=S)[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(Br)cc21.
What is the InChIKey of (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is LNKSFYGDUXJRCC-GUYCJALGSA-N. The full InChI is InChI=1S/C24H27BrF3N7O4S/c1-3-34-16-8-14(25)9-29-21(16)35-6-5-33(11-17(35)23(34)38)19(36)4-7-39-12-18(40)13(2)31-15-10-30-32-22(37)20(15)24(26,27)28/h8-10,13,17H,3-7,11-12H2,1-2H3,(H2,31,32,37)/t13-,17-/m0/s1.
What are the key properties of (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
(10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 646.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-bromo-8-ethyl-12-[3-[(3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-2-sulfanylidenebutoxy]propanoyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167173559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).