N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide

C44H48ClN9O2S — CID 171071676

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 171071676) has the molecular formula C44H48ClN9O2S and a molecular weight of 802.45 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 171071676
• Molecular Formula: C44H48ClN9O2S
• Molecular Weight: 802.45 g/mol
• Exact Mass: 801.33
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(CCC[C@H]3CCCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C44H48ClN9O2S/c1-26-28(3)57-44-40(26)41(47-27(2)42-52-49-29(4)54(42)44)32-12-10-30(11-13-32)7-5-8-31-9-6-22-53(25-31)39-21-20-38(50-51-39)43(55)48-34-15-18-35(19-16-34)56-36-17-14-33(24-46)37(45)23-36/h10-14,17,20-21,23,27,31,34-35H,5-9,15-16,18-19,22,25H2,1-4H3,(H,48,55)/t27-,31-,34?,35?/m0/s1
• InChIKey: GVFZKLJCUFXOFQ-GMUHHJCJSA-N
• XLogP: 8.84
• TPSA: 134.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.45
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 171071676) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(CCC[C@H]3CCCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is GVFZKLJCUFXOFQ-GMUHHJCJSA-N. The full InChI is InChI=1S/C44H48ClN9O2S/c1-26-28(3)57-44-40(26)41(47-27(2)42-52-49-29(4)54(42)44)32-12-10-30(11-13-32)7-5-8-31-9-6-22-53(25-31)39-21-20-38(50-51-39)43(55)48-34-15-18-35(19-16-34)56-36-17-14-33(24-46)37(45)23-36/h10-14,17,20-21,23,27,31,34-35H,5-9,15-16,18-19,22,25H2,1-4H3,(H,48,55)/t27-,31-,34?,35?/m0/s1.

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 802.45 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(3S)-3-[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).