N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C39H42F3N9O4 — CID 171767820

IUPACN-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C1CCN(c2cnc3cc(CCCN4CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)ccn23)C(=O)N1
InChIInChI=1S/C39H42F3N9O4/c40-30-20-29(35(41)36(42)37(30)53)38(54)44-21-25-3-6-27(7-4-25)51-23-26-5-8-28(19-31(26)46-51)48-16-14-47(15-17-48)11-1-2-24-9-12-49-32(18-24)43-22-34(49)50-13-10-33(52)45-39(50)55/h5,8-9,12,18-20,22-23,25,27,53H,1-4,6-7,10-11,13-17,21H2,(H,44,54)(H,45,52,55)
InChIKeyCVYDVFKWAYQLGX-UHFFFAOYSA-N
MW757.82 g/mol
LogP5.17
Rot. Bonds10

About N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767820) has the molecular formula C39H42F3N9O4 and a molecular weight of 757.82 g/mol. Its IUPAC name is N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171767820
Molecular FormulaC39H42F3N9O4
Molecular Weight757.82 g/mol
Exact Mass757.33
IUPAC NameN-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C1CCN(c2cnc3cc(CCCN4CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)ccn23)C(=O)N1
InChIInChI=1S/C39H42F3N9O4/c40-30-20-29(35(41)36(42)37(30)53)38(54)44-21-25-3-6-27(7-4-25)51-23-26-5-8-28(19-31(26)46-51)48-16-14-47(15-17-48)11-1-2-24-9-12-49-32(18-24)43-22-34(49)50-13-10-33(52)45-39(50)55/h5,8-9,12,18-20,22-23,25,27,53H,1-4,6-7,10-11,13-17,21H2,(H,44,54)(H,45,52,55)
InChIKeyCVYDVFKWAYQLGX-UHFFFAOYSA-N
XLogP5.17
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767820) is N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is O=C1CCN(c2cnc3cc(CCCN4CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)ccn23)C(=O)N1.
What is the InChIKey of N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is CVYDVFKWAYQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N9O4/c40-30-20-29(35(41)36(42)37(30)53)38(54)44-21-25-3-6-27(7-4-25)51-23-26-5-8-28(19-31(26)46-51)48-16-14-47(15-17-48)11-1-2-24-9-12-49-32(18-24)43-22-34(49)50-13-10-33(52)45-39(50)55/h5,8-9,12,18-20,22-23,25,27,53H,1-4,6-7,10-11,13-17,21H2,(H,44,54)(H,45,52,55).
What are the key properties of N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 757.82 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).