N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide

C89H90Cl2N20O6S2 — CID 174316780

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (PubChem CID 174316780) has the molecular formula C89H90Cl2N20O6S2 and a molecular weight of 1670.87 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
• PubChem CID: 174316780
• Molecular Formula: C89H90Cl2N20O6S2
• Molecular Weight: 1670.87 g/mol
• Exact Mass: 1668.62
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)nc1)=NC1(CC1)c1nnc(CCc3sc4c(c3C)C(c3ccc(OCC5CC6(CCCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)C6)C5)cn3)=NC3(CC3)c3nnc(C)n3-4)n1-2
• InChI: InChI=1S/C89H90Cl2N20O6S2/c1-50-52(3)118-83-76(50)78(57-8-27-75(95-46-57)117-65-42-86(43-65)33-36-108(37-34-86)72-24-21-69(101-103-72)80(112)96-58-9-15-60(16-10-58)115-62-13-6-55(44-92)66(90)38-62)98-89(31-32-89)85-107-105-74(111(83)85)26-23-71-51(2)77-79(99-88(29-30-88)84-106-100-53(4)110(84)82(77)119-71)68-20-19-64(47-94-68)114-48-54-40-87(41-54)28-5-35-109(49-87)73-25-22-70(102-104-73)81(113)97-59-11-17-61(18-12-59)116-63-14-7-56(45-93)67(91)39-63/h6-8,13-14,19-22,24-25,27,38-39,46-47,54,58-61,65H,5,9-12,15-18,23,26,28-37,40-43,48-49H2,1-4H3,(H,96,112)(H,97,113)
• InChIKey: NOPMCCKHCMTTAM-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 312.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.87
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (CID 174316780) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)nc1)=NC1(CC1)c1nnc(CCc3sc4c(c3C)C(c3ccc(OCC5CC6(CCCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)C6)C5)cn3)=NC3(CC3)c3nnc(C)n3-4)n1-2.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The InChIKey is NOPMCCKHCMTTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H90Cl2N20O6S2/c1-50-52(3)118-83-76(50)78(57-8-27-75(95-46-57)117-65-42-86(43-65)33-36-108(37-34-86)72-24-21-69(101-103-72)80(112)96-58-9-15-60(16-10-58)115-62-13-6-55(44-92)66(90)38-62)98-89(31-32-89)85-107-105-74(111(83)85)26-23-71-51(2)77-79(99-88(29-30-88)84-106-100-53(4)110(84)82(77)119-71)68-20-19-64(47-94-68)114-48-54-40-87(41-54)28-5-35-109(49-87)73-25-22-70(102-104-73)81(113)97-59-11-17-61(18-12-59)116-63-14-7-56(45-93)67(91)39-63/h6-8,13-14,19-22,24-25,27,38-39,46-47,54,58-61,65H,5,9-12,15-18,23,26,28-37,40-43,48-49H2,1-4H3,(H,96,112)(H,97,113).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide has a molecular weight of 1670.87 g/mol, XLogP of 15.23, 20 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-[13-[2-[7-[5-[[6-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-6-azaspiro[3.5]nonan-2-yl]methoxy]-2-pyridinyl]-5,13-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-4-yl]ethyl]-4,5-dimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl]-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 174316780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).