tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

C33H38ClFN6O4 — CID 163374896

IUPACtert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(O)c(O)cc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C33H38ClFN6O4/c1-5-18-13-28(42)29(43)15-23(18)19-12-27-30(38-21-7-9-22(10-8-21)39-32(44)45-33(2,3)4)24(16-37-41(27)17-19)31(36)40-26-14-20(35)6-11-25(26)34/h6,11-17,21-22,38,42-43H,5,7-10H2,1-4H3,(H2,36,40)(H,39,44)
InChIKeyBHCNSSLXSAFQCO-UHFFFAOYSA-N
MW637.16 g/mol
LogP7.05
Rot. Bonds7

About tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163374896) has the molecular formula C33H38ClFN6O4 and a molecular weight of 637.16 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163374896
Molecular FormulaC33H38ClFN6O4
Molecular Weight637.16 g/mol
Exact Mass636.26
IUPAC Nametert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(O)c(O)cc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
InChIInChI=1S/C33H38ClFN6O4/c1-5-18-13-28(42)29(43)15-23(18)19-12-27-30(38-21-7-9-22(10-8-21)39-32(44)45-33(2,3)4)24(16-37-41(27)17-19)31(36)40-26-14-20(35)6-11-25(26)34/h6,11-17,21-22,38,42-43H,5,7-10H2,1-4H3,(H2,36,40)(H,39,44)
InChIKeyBHCNSSLXSAFQCO-UHFFFAOYSA-N
XLogP7.05
TPSA146.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163374896) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CCc1cc(O)c(O)cc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is BHCNSSLXSAFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O4/c1-5-18-13-28(42)29(43)15-23(18)19-12-27-30(38-21-7-9-22(10-8-21)39-32(44)45-33(2,3)4)24(16-37-41(27)17-19)31(36)40-26-14-20(35)6-11-25(26)34/h6,11-17,21-22,38,42-43H,5,7-10H2,1-4H3,(H2,36,40)(H,39,44).
What are the key properties of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 637.16 g/mol, XLogP of 7.05, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-ethyl-4,5-dihydroxyphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163374896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).