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

C21H21F6N7O2 — CID 121395524

IUPACN-[(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
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2nnn3Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F6N7O2/c1-11(20(22,23)24)36-19-29-17(33-8-7-14(10-33)28-12(2)35)16-18(30-19)34(32-31-16)9-13-5-3-4-6-15(13)21(25,26)27/h3-6,11,14H,7-10H2,1-2H3,(H,28,35)/t11-,14-/m0/s1
InChIKeyXJMPZRAHHIDUGV-FZMZJTMJSA-N
MW517.43 g/mol
LogP3.33
Rot. Bonds6

About 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

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 (PubChem CID 121395524) has the molecular formula C21H21F6N7O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID121395524
Molecular FormulaC21H21F6N7O2
Molecular Weight517.43 g/mol
Exact Mass517.17
IUPAC NameN-[(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
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2nnn3Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F6N7O2/c1-11(20(22,23)24)36-19-29-17(33-8-7-14(10-33)28-12(2)35)16-18(30-19)34(32-31-16)9-13-5-3-4-6-15(13)21(25,26)27/h3-6,11,14H,7-10H2,1-2H3,(H,28,35)/t11-,14-/m0/s1
InChIKeyXJMPZRAHHIDUGV-FZMZJTMJSA-N
XLogP3.33
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[1-[2-benzyl-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123802600
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-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 160577505
(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
CID 1448108
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 171326608
methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
CID 99785020
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977285
N-(3-methylbutyl)-6-[3-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 67172311
1-[2-methyl-6-(methylamino)-4-pyridinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71655311
N-[(3R)-1-[3-[(1S)-1-aminoethyl]-7-fluoro-8-methylquinolin-2-yl]pyrrolidin-3-yl]acetamide
CID 66777185
N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
CID 175261760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2nnn3Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is XJMPZRAHHIDUGV-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H21F6N7O2/c1-11(20(22,23)24)36-19-29-17(33-8-7-14(10-33)28-12(2)35)16-18(30-19)34(32-31-16)9-13-5-3-4-6-15(13)21(25,26)27/h3-6,11,14H,7-10H2,1-2H3,(H,28,35)/t11-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121395524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).