N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide

C49H47ClN10O3S — CID 171071533

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide (PubChem CID 171071533) has the molecular formula C49H47ClN10O3S and a molecular weight of 891.50 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide
• PubChem CID: 171071533
• Molecular Formula: C49H47ClN10O3S
• Molecular Weight: 891.50 g/mol
• Exact Mass: 890.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)C4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C49H47ClN10O3S/c1-29-30(2)64-48-44(29)45(54-41(24-43-52-20-22-62-43)46-58-55-31(3)60(46)48)34-9-7-32(8-10-34)5-6-33-25-49(26-33)19-4-21-59(28-49)42-18-17-40(56-57-42)47(61)53-36-12-15-37(16-13-36)63-38-14-11-35(27-51)39(50)23-38/h7-11,14,17-18,20,22-23,33,36-37,41H,4,12-13,15-16,19,21,24-26,28H2,1-3H3,(H,53,61)/t33?,36?,37?,41-,49?/m0/s1
• InChIKey: WSKOLOUBNKZMEI-KQJPUFLWSA-N
• XLogP: 8.86
• TPSA: 160.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.50
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide (CID 171071533) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)C4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide?

The InChIKey is WSKOLOUBNKZMEI-KQJPUFLWSA-N. The full InChI is InChI=1S/C49H47ClN10O3S/c1-29-30(2)64-48-44(29)45(54-41(24-43-52-20-22-62-43)46-58-55-31(3)60(46)48)34-9-7-32(8-10-34)5-6-33-25-49(26-33)19-4-21-59(28-49)42-18-17-40(56-57-42)47(61)53-36-12-15-37(16-13-36)63-38-14-11-35(27-51)39(50)23-38/h7-11,14,17-18,20,22-23,33,36-37,41H,4,12-13,15-16,19,21,24-26,28H2,1-3H3,(H,53,61)/t33?,36?,37?,41-,49?/m0/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide has a molecular weight of 891.50 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-6-azaspiro[3.5]nonan-6-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).