N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

C44H47ClN10O2S — CID 171071542

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (PubChem CID 171071542) has the molecular formula C44H47ClN10O2S and a molecular weight of 815.45 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• PubChem CID: 171071542
• Molecular Formula: C44H47ClN10O2S
• Molecular Weight: 815.45 g/mol
• Exact Mass: 814.33
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ncc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C3)nc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C44H47ClN10O2S/c1-25-27(3)58-42-38(25)39(50-26(2)40-53-52-28(4)55(40)42)31-5-7-34(47-22-31)17-29-19-44(20-29)13-15-54(16-14-44)43-48-23-32(24-49-43)41(56)51-33-8-11-35(12-9-33)57-36-10-6-30(21-46)37(45)18-36/h5-7,10,18,22-24,26,29,33,35H,8-9,11-17,19-20H2,1-4H3,(H,51,56)/t26-,33?,35?/m0/s1
• InChIKey: GDGCVSFWLAYYTN-CYUACQEKSA-N
• XLogP: 8.24
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.45
LogP ≤ 5	8.24
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]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (CID 171071542) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ncc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C3)nc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The InChIKey is GDGCVSFWLAYYTN-CYUACQEKSA-N. The full InChI is InChI=1S/C44H47ClN10O2S/c1-25-27(3)58-42-38(25)39(50-26(2)40-53-52-28(4)55(40)42)31-5-7-34(47-22-31)17-29-19-44(20-29)13-15-54(16-14-44)43-48-23-32(24-49-43)41(56)51-33-8-11-35(12-9-33)57-36-10-6-30(21-46)37(45)18-36/h5-7,10,18,22-24,26,29,33,35H,8-9,11-17,19-20H2,1-4H3,(H,51,56)/t26-,33?,35?/m0/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide has a molecular weight of 815.45 g/mol, XLogP of 8.24, 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]-2-[2-[[5-[(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]-2-pyridinyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171071542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).