N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C46H47F3N8O6 — CID 171767547

IUPACN-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCc1ccc(C(=O)C2CCOC3(CCN(c4ncc(-c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)cn4)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C46H47F3N8O6/c1-26-2-5-29(19-37(26)56-14-10-38(58)53-45(56)62)41(59)30-11-17-63-46(21-30)12-15-55(16-13-46)44-51-23-32(24-52-44)28-6-7-31-25-57(54-36(31)18-28)33-8-3-27(4-9-33)22-50-43(61)34-20-35(47)42(60)40(49)39(34)48/h2,5-7,18-20,23-25,27,30,33,60H,3-4,8-17,21-22H2,1H3,(H,50,61)(H,53,58,62)
InChIKeyGELPLCLFRQVRRW-UHFFFAOYSA-N
MW864.93 g/mol
LogP7.18
Rot. Bonds9

About N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767547) has the molecular formula C46H47F3N8O6 and a molecular weight of 864.93 g/mol. Its IUPAC name is N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171767547
Molecular FormulaC46H47F3N8O6
Molecular Weight864.93 g/mol
Exact Mass864.36
IUPAC NameN-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCc1ccc(C(=O)C2CCOC3(CCN(c4ncc(-c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)cn4)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C46H47F3N8O6/c1-26-2-5-29(19-37(26)56-14-10-38(58)53-45(56)62)41(59)30-11-17-63-46(21-30)12-15-55(16-13-46)44-51-23-32(24-52-44)28-6-7-31-25-57(54-36(31)18-28)33-8-3-27(4-9-33)22-50-43(61)34-20-35(47)42(60)40(49)39(34)48/h2,5-7,18-20,23-25,27,30,33,60H,3-4,8-17,21-22H2,1H3,(H,50,61)(H,53,58,62)
InChIKeyGELPLCLFRQVRRW-UHFFFAOYSA-N
XLogP7.18
TPSA171.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.93
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767547) is N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cc1ccc(C(=O)C2CCOC3(CCN(c4ncc(-c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)cn4)CC3)C2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is GELPLCLFRQVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N8O6/c1-26-2-5-29(19-37(26)56-14-10-38(58)53-45(56)62)41(59)30-11-17-63-46(21-30)12-15-55(16-13-46)44-51-23-32(24-52-44)28-6-7-31-25-57(54-36(31)18-28)33-8-3-27(4-9-33)22-50-43(61)34-20-35(47)42(60)40(49)39(34)48/h2,5-7,18-20,23-25,27,30,33,60H,3-4,8-17,21-22H2,1H3,(H,50,61)(H,53,58,62).
What are the key properties of N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 864.93 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).