N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide

C₄₃H₄₂ClN₁₁O₄S — CID 171071625

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide (PubChem CID 171071625) has the molecular formula C₄₃H₄₂ClN₁₁O₄S and a molecular weight of 844.40 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide
• PubChem CID: 171071625
• Molecular Formula: C₄₃H₄₂ClN₁₁O₄S
• Molecular Weight: 844.40 g/mol
• Exact Mass: 843.28
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(N(C)CC(=O)NCc3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C43H42ClN11O4S/c1-24-25(2)60-43-39(24)40(49-36(20-38-46-17-18-58-38)41-53-50-26(3)55(41)43)27-5-11-31(12-6-27)54(4)23-37(56)47-22-30-10-16-35(52-51-30)42(57)48-29-8-14-32(15-9-29)59-33-13-7-28(21-45)34(44)19-33/h5-7,10-13,16-19,29,32,36H,8-9,14-15,20,22-23H2,1-4H3,(H,47,56)(H,48,57)/t29?,32?,36-/m0/s1
• InChIKey: POBJNJNSBDTFAS-POEIKPMDSA-N
• XLogP: 6.56
• TPSA: 189.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.40
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide (CID 171071625) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(N(C)CC(=O)NCc3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide?

The InChIKey is POBJNJNSBDTFAS-POEIKPMDSA-N. The full InChI is InChI=1S/C43H42ClN11O4S/c1-24-25(2)60-43-39(24)40(49-36(20-38-46-17-18-58-38)41-53-50-26(3)55(41)43)27-5-11-31(12-6-27)54(4)23-37(56)47-22-30-10-16-35(52-51-30)42(57)48-29-8-14-32(15-9-29)59-33-13-7-28(21-45)34(44)19-33/h5-7,10-13,16-19,29,32,36H,8-9,14-15,20,22-23H2,1-4H3,(H,47,56)(H,48,57)/t29?,32?,36-/m0/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide has a molecular weight of 844.40 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[[[2-[N-methyl-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]anilino]acetyl]amino]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171071625 — identifiers, structure, computed properties (public domain)

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