5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C41H48Cl2F6N10O2 — CID 174076643

IUPAC5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCCCCC[C@@]1([C@H](c2ncccc2CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)C(F)(F)F)CC[C@@H]1[C@@H](c1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C41H48Cl2F6N10O2/c1-2-3-4-10-39(36(41(47,48)49)35-27(8-6-13-51-35)25-57-16-20-59(21-17-57)30-23-53-55-38(61)33(30)43)11-9-28(39)31(40(44,45)46)34-26(7-5-12-50-34)24-56-14-18-58(19-15-56)29-22-52-54-37(60)32(29)42/h5-8,12-13,22-23,28,31,36H,2-4,9-11,14-21,24-25H2,1H3,(H,54,60)(H,55,61)/t28-,31+,36+,39-/m1/s1
InChIKeyYRMMSHZZVURBOI-XFVLXLMESA-N
MW897.80 g/mol
LogP7.56
Rot. Bonds14

About 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 174076643) has the molecular formula C41H48Cl2F6N10O2 and a molecular weight of 897.80 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID174076643
Molecular FormulaC41H48Cl2F6N10O2
Molecular Weight897.80 g/mol
Exact Mass896.32
IUPAC Name5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCCCCC[C@@]1([C@H](c2ncccc2CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)C(F)(F)F)CC[C@@H]1[C@@H](c1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C41H48Cl2F6N10O2/c1-2-3-4-10-39(36(41(47,48)49)35-27(8-6-13-51-35)25-57-16-20-59(21-17-57)30-23-53-55-38(61)33(30)43)11-9-28(39)31(40(44,45)46)34-26(7-5-12-50-34)24-56-14-18-58(19-15-56)29-22-52-54-37(60)32(29)42/h5-8,12-13,22-23,28,31,36H,2-4,9-11,14-21,24-25H2,1H3,(H,54,60)(H,55,61)/t28-,31+,36+,39-/m1/s1
InChIKeyYRMMSHZZVURBOI-XFVLXLMESA-N
XLogP7.56
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.80
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 174076643) is 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is CCCCC[C@@]1([C@H](c2ncccc2CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)C(F)(F)F)CC[C@@H]1[C@@H](c1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1)C(F)(F)F.
What is the InChIKey of 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is YRMMSHZZVURBOI-XFVLXLMESA-N. The full InChI is InChI=1S/C41H48Cl2F6N10O2/c1-2-3-4-10-39(36(41(47,48)49)35-27(8-6-13-51-35)25-57-16-20-59(21-17-57)30-23-53-55-38(61)33(30)43)11-9-28(39)31(40(44,45)46)34-26(7-5-12-50-34)24-56-14-18-58(19-15-56)29-22-52-54-37(60)32(29)42/h5-8,12-13,22-23,28,31,36H,2-4,9-11,14-21,24-25H2,1H3,(H,54,60)(H,55,61)/t28-,31+,36+,39-/m1/s1.
What are the key properties of 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 897.80 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 174076643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).