N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide

C41H39ClN10O2S — CID 174316985

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 174316985) has the molecular formula C41H39ClN10O2S and a molecular weight of 771.35 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 174316985
• Molecular Formula: C41H39ClN10O2S
• Molecular Weight: 771.35 g/mol
• Exact Mass: 770.27
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)cn1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C41H39ClN10O2S/c1-24-25(2)55-41-38(24)39(45-23-37-50-47-26(3)52(37)41)34-13-6-28(22-44-34)5-4-27-16-18-51(19-17-27)36-15-14-35(48-49-36)40(53)46-30-8-11-31(12-9-30)54-32-10-7-29(21-43)33(42)20-32/h6-7,10,13-15,20,22,27,30-31H,8-9,11-12,16-19,23H2,1-3H3,(H,46,53)
• InChIKey: GNTDVQMFGRXNLP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.35
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 174316985) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(C#CC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)cn1)=NCc1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is GNTDVQMFGRXNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN10O2S/c1-24-25(2)55-41-38(24)39(45-23-37-50-47-26(3)52(37)41)34-13-6-28(22-44-34)5-4-27-16-18-51(19-17-27)36-15-14-35(48-49-36)40(53)46-30-8-11-31(12-9-30)54-32-10-7-29(21-43)33(42)20-32/h6-7,10,13-15,20,22,27,30-31H,8-9,11-12,16-19,23H2,1-3H3,(H,46,53).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 771.35 g/mol, XLogP of 6.70, 6 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-[2-[6-(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)-3-pyridinyl]ethynyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 174316985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).