[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate

C35H37FN8O6 — CID 68817465

IUPAC[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C35H37FN8O6/c1-35(2,3)27(19-50-33(37)48)41-30(45)20-7-6-8-24(15-20)43-29-25(16-21(36)17-38-29)32(47)44(34(43)49)23-12-10-22(11-13-23)39-31(46)26-18-42-14-5-4-9-28(42)40-26/h4-9,14-18,22-23,27H,10-13,19H2,1-3H3,(H2,37,48)(H,39,46)(H,41,45)
InChIKeyDXBAVTAFRKWROA-UHFFFAOYSA-N
MW684.73 g/mol
LogP3.49
Rot. Bonds8

About [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate

[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate (PubChem CID 68817465) has the molecular formula C35H37FN8O6 and a molecular weight of 684.73 g/mol. Its IUPAC name is [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate
PubChem CID68817465
Molecular FormulaC35H37FN8O6
Molecular Weight684.73 g/mol
Exact Mass684.28
IUPAC Name[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)NC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C35H37FN8O6/c1-35(2,3)27(19-50-33(37)48)41-30(45)20-7-6-8-24(15-20)43-29-25(16-21(36)17-38-29)32(47)44(34(43)49)23-12-10-22(11-13-23)39-31(46)26-18-42-14-5-4-9-28(42)40-26/h4-9,14-18,22-23,27H,10-13,19H2,1-3H3,(H2,37,48)(H,39,46)(H,41,45)
InChIKeyDXBAVTAFRKWROA-UHFFFAOYSA-N
XLogP3.49
TPSA184.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.73
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate (CID 68817465) is [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate is CC(C)(C)C(COC(N)=O)NC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate?
The InChIKey is DXBAVTAFRKWROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O6/c1-35(2,3)27(19-50-33(37)48)41-30(45)20-7-6-8-24(15-20)43-29-25(16-21(36)17-38-29)32(47)44(34(43)49)23-12-10-22(11-13-23)39-31(46)26-18-42-14-5-4-9-28(42)40-26/h4-9,14-18,22-23,27H,10-13,19H2,1-3H3,(H2,37,48)(H,39,46)(H,41,45).
What are the key properties of [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate?
[2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate has a molecular weight of 684.73 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 68817465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).