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

C20H21ClF3N7O2 — CID 123574205

IUPACN-[1-[2-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)nc23)C1
InChIInChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17-16(18(27-19)30-8-7-14(10-30)25-12(2)32)28-31(29-17)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)
InChIKeyJFRMZGWPOSUNJA-UHFFFAOYSA-N
MW483.88 g/mol
LogP2.97
Rot. Bonds6

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

N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 123574205) has the molecular formula C20H21ClF3N7O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID123574205
Molecular FormulaC20H21ClF3N7O2
Molecular Weight483.88 g/mol
Exact Mass483.14
IUPAC NameN-[1-[2-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)nc23)C1
InChIInChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17-16(18(27-19)30-8-7-14(10-30)25-12(2)32)28-31(29-17)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32)
InChIKeyJFRMZGWPOSUNJA-UHFFFAOYSA-N
XLogP2.97
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123802600
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-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
CID 163727955
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
N-[1-(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402563
N-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]acetamide
CID 135205014
(2S)-2-amino-N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119895623
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 123574205) is N-[1-[2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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(Cc4ccccc4Cl)nc23)C1.
What is the InChIKey of N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is JFRMZGWPOSUNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2/c1-11(20(22,23)24)33-19-26-17-16(18(27-19)30-8-7-14(10-30)25-12(2)32)28-31(29-17)9-13-5-3-4-6-15(13)21/h3-6,11,14H,7-10H2,1-2H3,(H,25,32).
What are the key properties of N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 483.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 123574205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).