N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide

C42H43ClN10O3S — CID 171071323

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
SMILESCc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)nc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C42H43ClN10O3S/c1-24-25(2)57-41-38(24)39(46-23-36-51-48-26(3)53(36)41)28-5-13-37(45-22-28)56-32-19-42(20-32)14-16-52(17-15-42)35-12-11-34(49-50-35)40(54)47-29-6-9-30(10-7-29)55-31-8-4-27(21-44)33(43)18-31/h4-5,8,11-13,18,22,29-30,32H,6-7,9-10,14-17,19-20,23H2,1-3H3,(H,47,54)
InChIKeyZVUGMQYMXYMEAI-UHFFFAOYSA-N
MW803.39 g/mol
LogP7.26
Rot. Bonds8

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (PubChem CID 171071323) has the molecular formula C42H43ClN10O3S and a molecular weight of 803.39 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
PubChem CID171071323
Molecular FormulaC42H43ClN10O3S
Molecular Weight803.39 g/mol
Exact Mass802.29
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
SMILESCc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)C3)nc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C42H43ClN10O3S/c1-24-25(2)57-41-38(24)39(46-23-36-51-48-26(3)53(36)41)28-5-13-37(45-22-28)56-32-19-42(20-32)14-16-52(17-15-42)35-12-11-34(49-50-35)40(54)47-29-6-9-30(10-7-29)55-31-8-4-27(21-44)33(43)18-31/h4-5,8,11-13,18,22,29-30,32H,6-7,9-10,14-17,19-20,23H2,1-3H3,(H,47,54)
InChIKeyZVUGMQYMXYMEAI-UHFFFAOYSA-N
XLogP7.26
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.39
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (CID 171071323) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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)=NCc1nnc(C)n1-2.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?
The InChIKey is ZVUGMQYMXYMEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClN10O3S/c1-24-25(2)57-41-38(24)39(46-23-36-51-48-26(3)53(36)41)28-5-13-37(45-22-28)56-32-19-42(20-32)14-16-52(17-15-42)35-12-11-34(49-50-35)40(54)47-29-6-9-30(10-7-29)55-31-8-4-27(21-44)33(43)18-31/h4-5,8,11-13,18,22,29-30,32H,6-7,9-10,14-17,19-20,23H2,1-3H3,(H,47,54).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-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-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide has a molecular weight of 803.39 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[5-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)-2-pyridinyl]oxy]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).