(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol

C22H23F3N4O3 — CID 161000889

IUPAC(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
SMILESNc1ncnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CCCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N4O3/c23-13-8-29(22-17(13)21(26)27-9-28-22)14-7-16(19(31)18(14)30)32-15-6-11(20(24)25)5-10-3-1-2-4-12(10)15/h5-6,8-9,14,16,18-20,30-31H,1-4,7H2,(H2,26,27,28)/t14-,16+,18+,19-/m1/s1
InChIKeyROGBUFHHLQEYMH-TWKWOARYSA-N
MW448.45 g/mol
LogP3.08
Rot. Bonds4

About (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol (PubChem CID 161000889) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
PubChem CID161000889
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
SMILESNc1ncnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CCCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N4O3/c23-13-8-29(22-17(13)21(26)27-9-28-22)14-7-16(19(31)18(14)30)32-15-6-11(20(24)25)5-10-3-1-2-4-12(10)15/h5-6,8-9,14,16,18-20,30-31H,1-4,7H2,(H2,26,27,28)/t14-,16+,18+,19-/m1/s1
InChIKeyROGBUFHHLQEYMH-TWKWOARYSA-N
XLogP3.08
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
CID 166698370
3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
CID 163495369
(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
CID 163731978
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
CID 158359676
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166698160
7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 166698294
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 166698232
(1S,2S,3S,5R)-3-[2-(2-aminoethoxy)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroisoquinolin-1-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol
CID 157452472
(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 166698228
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol (CID 161000889) is (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol is Nc1ncnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CCCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is ROGBUFHHLQEYMH-TWKWOARYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-13-8-29(22-17(13)21(26)27-9-28-22)14-7-16(19(31)18(14)30)32-15-6-11(20(24)25)5-10-3-1-2-4-12(10)15/h5-6,8-9,14,16,18-20,30-31H,1-4,7H2,(H2,26,27,28)/t14-,16+,18+,19-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 448.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 161000889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).