N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C20H22F3N7O2 — CID 123802600

IUPACN-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(OC(C)C(F)(F)F)nc3nn(Cc4ccccc4)nc23)C1
InChIInChI=1S/C20H22F3N7O2/c1-12(20(21,22)23)32-19-25-17-16(27-30(28-17)10-14-6-4-3-5-7-14)18(26-19)29-9-8-15(11-29)24-13(2)31/h3-7,12,15H,8-11H2,1-2H3,(H,24,31)
InChIKeyDRVKIUIKFYRCGW-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.31
Rot. Bonds6

About N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 123802600) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID123802600
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC NameN-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(OC(C)C(F)(F)F)nc3nn(Cc4ccccc4)nc23)C1
InChIInChI=1S/C20H22F3N7O2/c1-12(20(21,22)23)32-19-25-17-16(27-30(28-17)10-14-6-4-3-5-7-14)18(26-19)29-9-8-15(11-29)24-13(2)31/h3-7,12,15H,8-11H2,1-2H3,(H,24,31)
InChIKeyDRVKIUIKFYRCGW-UHFFFAOYSA-N
XLogP2.31
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123574205
N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395522
N-[(3S)-1-[3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395524
N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 160577505
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
N-[(3S)-1-[1-benzyl-6-(methylamino)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-3-yl]acetamide
CID 129274837
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
N-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]acetamide
CID 135205014
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
N-[1-(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402563
N-[(3R)-1-[3-[(1S)-1-aminoethyl]-7-fluoro-8-methylquinolin-2-yl]pyrrolidin-3-yl]acetamide
CID 66777185

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 123802600) is N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2nc(OC(C)C(F)(F)F)nc3nn(Cc4ccccc4)nc23)C1.
What is the InChIKey of N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is DRVKIUIKFYRCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-12(20(21,22)23)32-19-25-17-16(27-30(28-17)10-14-6-4-3-5-7-14)18(26-19)29-9-8-15(11-29)24-13(2)31/h3-7,12,15H,8-11H2,1-2H3,(H,24,31).
What are the key properties of N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 123802600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).