(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

C22H23F3N4O3 — CID 162679535

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1CC(Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17?,19+,20-/m1/s1
InChIKeyHBGHQRGHFNTSDP-DGJRPJRTSA-N
MW448.45 g/mol
LogP2.58
Rot. Bonds4

About (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

(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 (PubChem CID 162679535) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162679535
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1CC(Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17?,19+,20-/m1/s1
InChIKeyHBGHQRGHFNTSDP-DGJRPJRTSA-N
XLogP2.58
TPSA92.43 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 ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol
CID 159888088
bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
CID 138521086
(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol
CID 159626902
(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-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-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
CID 161412549
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175573669
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,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 157219368
(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
6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline
CID 166698045
(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 161417414
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[C@@H]1CC(Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HBGHQRGHFNTSDP-DGJRPJRTSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17?,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162679535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).