N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide

C20H17F3N8O2 — CID 118882977

IUPACN-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1COCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn[nH]n1
InChIInChI=1S/C20H17F3N8O2/c21-9-1-12-13(4-24-17(12)14(22)2-9)18-25-5-15(23)19(29-18)27-10-3-11(8-33-7-10)28-20(32)16-6-26-31-30-16/h1-2,4-6,10-11,24H,3,7-8H2,(H,28,32)(H,25,27,29)(H,26,30,31)
InChIKeyZBHOVXSKNVXIMO-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.16
Rot. Bonds5

About N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide

N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide (PubChem CID 118882977) has the molecular formula C20H17F3N8O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide
PubChem CID118882977
Molecular FormulaC20H17F3N8O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC NameN-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1COCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn[nH]n1
InChIInChI=1S/C20H17F3N8O2/c21-9-1-12-13(4-24-17(12)14(22)2-9)18-25-5-15(23)19(29-18)27-10-3-11(8-33-7-10)28-20(32)16-6-26-31-30-16/h1-2,4-6,10-11,24H,3,7-8H2,(H,28,32)(H,25,27,29)(H,26,30,31)
InChIKeyZBHOVXSKNVXIMO-UHFFFAOYSA-N
XLogP2.16
TPSA133.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,3S)-3-[[2-(5-cyano-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2H-triazole-4-carboxamide
CID 130303872
N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
CID 118882552
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 118882546
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
CID 130303820
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
CID 130303833
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
CID 130303867
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
CID 118882917
5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
CID 118882825
N-[(1R,3R)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 130303883

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide (CID 118882977) is N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide is O=C(NC1COCC(Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)c1cn[nH]n1.
What is the InChIKey of N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is ZBHOVXSKNVXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O2/c21-9-1-12-13(4-24-17(12)14(22)2-9)18-25-5-15(23)19(29-18)27-10-3-11(8-33-7-10)28-20(32)16-6-26-31-30-16/h1-2,4-6,10-11,24H,3,7-8H2,(H,28,32)(H,25,27,29)(H,26,30,31).
What are the key properties of N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide?
N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]oxan-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 118882977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).