(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

C23H18F5N9O — CID 138584312

IUPAC(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(C(F)(F)c3ccccc3)nc3nn(Cc4ccncc4C4(C(F)(F)F)N=N4)nc23)C1
InChIInChI=1S/C23H18F5N9O/c24-21(25,14-4-2-1-3-5-14)20-30-18-17(19(31-20)36-9-7-15(38)12-36)32-37(33-18)11-13-6-8-29-10-16(13)22(34-35-22)23(26,27)28/h1-6,8,10,15,38H,7,9,11-12H2/t15-/m0/s1
InChIKeySHUKZEGGLGFFQO-HNNXBMFYSA-N
MW531.45 g/mol
LogP3.56
Rot. Bonds6

About (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol

(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (PubChem CID 138584312) has the molecular formula C23H18F5N9O and a molecular weight of 531.45 g/mol. Its IUPAC name is (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
PubChem CID138584312
Molecular FormulaC23H18F5N9O
Molecular Weight531.45 g/mol
Exact Mass531.16
IUPAC Name(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(C(F)(F)c3ccccc3)nc3nn(Cc4ccncc4C4(C(F)(F)F)N=N4)nc23)C1
InChIInChI=1S/C23H18F5N9O/c24-21(25,14-4-2-1-3-5-14)20-30-18-17(19(31-20)36-9-7-15(38)12-36)32-37(33-18)11-13-6-8-29-10-16(13)22(34-35-22)23(26,27)28/h1-6,8,10,15,38H,7,9,11-12H2/t15-/m0/s1
InChIKeySHUKZEGGLGFFQO-HNNXBMFYSA-N
XLogP3.56
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 138584310
1-[5-amino-2-[difluoro(phenyl)methyl]-6-hydrazinylpyrimidin-4-yl]pyrrolidin-3-ol
CID 145421224
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 85469533
(3S)-1-[2-tert-butyl-9-[(5-methyltetrazol-5-yl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 134518362
4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 123283702
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 86763489
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
CID 71575750
1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-3-ol
CID 11415528
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol (CID 138584312) is (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2nc(C(F)(F)c3ccccc3)nc3nn(Cc4ccncc4C4(C(F)(F)F)N=N4)nc23)C1.
What is the InChIKey of (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The InChIKey is SHUKZEGGLGFFQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18F5N9O/c24-21(25,14-4-2-1-3-5-14)20-30-18-17(19(31-20)36-9-7-15(38)12-36)32-37(33-18)11-13-6-8-29-10-16(13)22(34-35-22)23(26,27)28/h1-6,8,10,15,38H,7,9,11-12H2/t15-/m0/s1.
What are the key properties of (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol?
(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol has a molecular weight of 531.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-4-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol is sourced from PubChem (CID 138584312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).