N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C48H56F3N13O6 — CID 138546176

IUPACN-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOCCNc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncc(C5CN(c6cc(OC7CCC(NC(=O)c8cc(C(F)(F)F)[nH]n8)CC7)c7nccnc7c6)CCO5)nc34)CC2)ncn1
InChIInChI=1S/C48H56F3N13O6/c1-66-16-12-53-43-25-44(57-28-56-43)58-29-2-6-34(7-3-29)70-40-22-31(63-13-17-67-18-14-63)20-36-46(40)60-38(26-55-36)41-27-64(15-19-68-41)32-21-35-45(54-11-10-52-35)39(23-32)69-33-8-4-30(5-9-33)59-47(65)37-24-42(62-61-37)48(49,50)51/h10-11,20-26,28-30,33-34,41H,2-9,12-19,27H2,1H3,(H,59,65)(H,61,62)(H2,53,56,57,58)
InChIKeyDBTNFQLAPURMDR-UHFFFAOYSA-N
MW968.05 g/mol
LogP6.50
Rot. Bonds15

About N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 138546176) has the molecular formula C48H56F3N13O6 and a molecular weight of 968.05 g/mol. Its IUPAC name is N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID138546176
Molecular FormulaC48H56F3N13O6
Molecular Weight968.05 g/mol
Exact Mass967.44
IUPAC NameN-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOCCNc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncc(C5CN(c6cc(OC7CCC(NC(=O)c8cc(C(F)(F)F)[nH]n8)CC7)c7nccnc7c6)CCO5)nc34)CC2)ncn1
InChIInChI=1S/C48H56F3N13O6/c1-66-16-12-53-43-25-44(57-28-56-43)58-29-2-6-34(7-3-29)70-40-22-31(63-13-17-67-18-14-63)20-36-46(40)60-38(26-55-36)41-27-64(15-19-68-41)32-21-35-45(54-11-10-52-35)39(23-32)69-33-8-4-30(5-9-33)59-47(65)37-24-42(62-61-37)48(49,50)51/h10-11,20-26,28-30,33-34,41H,2-9,12-19,27H2,1H3,(H,59,65)(H,61,62)(H2,53,56,57,58)
InChIKeyDBTNFQLAPURMDR-UHFFFAOYSA-N
XLogP6.50
TPSA211.81 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.05
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

CID 90443933
CID 90443933
CID 90443962
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CID 124117325
CID 124117325
CID 156254595
CID 156254595
CID 156254604
CID 156254604
CID 156254637
CID 156254637
CID 156672984
CID 156672984
CID 157077893
CID 157077893
CID 157219929
CID 157219929
CID 157284955
CID 157284955
CID 157293917
CID 157293917
CID 158216981
CID 158216981

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 138546176) is N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is COCCNc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4ncc(C5CN(c6cc(OC7CCC(NC(=O)c8cc(C(F)(F)F)[nH]n8)CC7)c7nccnc7c6)CCO5)nc34)CC2)ncn1.
What is the InChIKey of N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is DBTNFQLAPURMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F3N13O6/c1-66-16-12-53-43-25-44(57-28-56-43)58-29-2-6-34(7-3-29)70-40-22-31(63-13-17-67-18-14-63)20-36-46(40)60-38(26-55-36)41-27-64(15-19-68-41)32-21-35-45(54-11-10-52-35)39(23-32)69-33-8-4-30(5-9-33)59-47(65)37-24-42(62-61-37)48(49,50)51/h10-11,20-26,28-30,33-34,41H,2-9,12-19,27H2,1H3,(H,59,65)(H,61,62)(H2,53,56,57,58).
What are the key properties of N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 968.05 g/mol, XLogP of 6.50, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[2-[8-[4-[[6-(2-methoxyethylamino)pyrimidin-4-yl]amino]cyclohexyl]oxy-6-morpholin-4-ylquinoxalin-2-yl]morpholin-4-yl]quinoxalin-5-yl]oxycyclohexyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 138546176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).