N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C18H18F6N8O2 — CID 166822978

IUPACN-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)NCc1ccn2cc(CNC(=O)c3cnn(CCC(F)(F)F)n3)nc2n1
InChIInChI=1S/C18H18F6N8O2/c19-17(20,21)3-1-14(33)25-7-11-2-5-31-10-12(29-16(31)28-11)8-26-15(34)13-9-27-32(30-13)6-4-18(22,23)24/h2,5,9-10H,1,3-4,6-8H2,(H,25,33)(H,26,34)
InChIKeyWXCDLPVBZKWKFF-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.16
Rot. Bonds9

About N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 166822978) has the molecular formula C18H18F6N8O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID166822978
Molecular FormulaC18H18F6N8O2
Molecular Weight492.38 g/mol
Exact Mass492.15
IUPAC NameN-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)NCc1ccn2cc(CNC(=O)c3cnn(CCC(F)(F)F)n3)nc2n1
InChIInChI=1S/C18H18F6N8O2/c19-17(20,21)3-1-14(33)25-7-11-2-5-31-10-12(29-16(31)28-11)8-26-15(34)13-9-27-32(30-13)6-4-18(22,23)24/h2,5,9-10H,1,3-4,6-8H2,(H,25,33)(H,26,34)
InChIKeyWXCDLPVBZKWKFF-UHFFFAOYSA-N
XLogP2.16
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 166822473
N-[(7-cyanoimidazo[1,2-b]pyridazin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide;1,1-difluorocyclohexane
CID 157031797
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166822441
2-(cyclopropylmethyl)-N-[[7-[[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 166822423
2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
CID 166822469
2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
CID 157031187
N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 166822971
4-fluoro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
CID 157030931
5-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 166825331
2-(cyclopropylmethyl)-N-[[7-[[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 166822516
N-[[7-[[(2-cyclobutylacetyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166822660
tert-butyl N-[[2-[4-(hydroxymethyl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]methyl]carbamate
CID 122483314

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 166822978) is N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is O=C(CCC(F)(F)F)NCc1ccn2cc(CNC(=O)c3cnn(CCC(F)(F)F)n3)nc2n1.
What is the InChIKey of N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is WXCDLPVBZKWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N8O2/c19-17(20,21)3-1-14(33)25-7-11-2-5-31-10-12(29-16(31)28-11)8-26-15(34)13-9-27-32(30-13)6-4-18(22,23)24/h2,5,9-10H,1,3-4,6-8H2,(H,25,33)(H,26,34).
What are the key properties of N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 492.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 166822978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).