N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide

C43H45ClN10O2S — CID 171071334

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 171071334) has the molecular formula C43H45ClN10O2S and a molecular weight of 801.42 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 171071334
• Molecular Formula: C43H45ClN10O2S
• Molecular Weight: 801.42 g/mol
• Exact Mass: 800.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(C4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C43H45ClN10O2S/c1-25-26(2)57-43-40(25)41(46-22-39-51-48-27(3)54(39)43)29-4-9-33(10-5-29)53-23-31(24-53)28-16-18-52(19-17-28)38-15-14-37(49-50-38)42(55)47-32-7-12-34(13-8-32)56-35-11-6-30(21-45)36(44)20-35/h4-6,9-11,14-15,20,28,31-32,34H,7-8,12-13,16-19,22-24H2,1-3H3,(H,47,55)
• InChIKey: PQQNNKTXTZPYIR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 137.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide (CID 171071334) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(N3CC(C4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is PQQNNKTXTZPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN10O2S/c1-25-26(2)57-43-40(25)41(46-22-39-51-48-27(3)54(39)43)29-4-9-33(10-5-29)53-23-31(24-53)28-16-18-52(19-17-28)38-15-14-37(49-50-38)42(55)47-32-7-12-34(13-8-32)56-35-11-6-30(21-45)36(44)20-35/h4-6,9-11,14-15,20,28,31-32,34H,7-8,12-13,16-19,22-24H2,1-3H3,(H,47,55).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 801.42 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]azetidin-3-yl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).