N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

C50H53ClN10O4S — CID 174295394

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (PubChem CID 174295394) has the molecular formula C50H53ClN10O4S and a molecular weight of 925.56 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• PubChem CID: 174295394
• Molecular Formula: C50H53ClN10O4S
• Molecular Weight: 925.56 g/mol
• Exact Mass: 924.37
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(C1=CCC(OC3CC4(CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)=CC=C1)=NC(Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C50H53ClN10O4S/c1-28-29(2)66-44-40(28)41(56-38(22-39-53-17-20-63-39)42-59-58-30(3)61(42)44)31-9-8-10-34(13-11-31)64-36-23-50(24-36)15-18-60(19-16-50)47-54-26-33(27-55-47)43(62)57-45-48(4,5)46(49(45,6)7)65-35-14-12-32(25-52)37(51)21-35/h8-12,14,17,20-21,26-27,36,38,45-46H,13,15-16,18-19,22-24H2,1-7H3,(H,57,62)
• InChIKey: HFNMBSFOVABOTB-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 169.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.56
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (CID 174295394) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(C1=CCC(OC3CC4(CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)=CC=C1)=NC(Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The InChIKey is HFNMBSFOVABOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53ClN10O4S/c1-28-29(2)66-44-40(28)41(56-38(22-39-53-17-20-63-39)42-59-58-30(3)61(42)44)31-9-8-10-34(13-11-31)64-36-23-50(24-36)15-18-60(19-16-50)47-54-26-33(27-55-47)43(62)57-45-48(4,5)46(49(45,6)7)65-35-14-12-32(25-52)37(51)21-35/h8-12,14,17,20-21,26-27,36,38,45-46H,13,15-16,18-19,22-24H2,1-7H3,(H,57,62).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide has a molecular weight of 925.56 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[5-[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]cyclohepta-1,3,5-trien-1-yl]oxy-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174295394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).