(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C25H28F3N3O4 — CID 159460436

IUPAC(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C25H28F3N3O4/c1-12-13-8-9-31(21(13)30-11-29-12)22-19(32)25(3,34)23(35-22)24(2,33)17-10-16(20(27)28)18(26)15-7-5-4-6-14(15)17/h8-11,19-20,22-23,32-34H,4-7H2,1-3H3/t19-,22+,23+,24+,25-/m0/s1
InChIKeySYGCOMRQZKTXHK-VFDWWEJVSA-N
MW491.51 g/mol
LogP3.61
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 159460436) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID159460436
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C25H28F3N3O4/c1-12-13-8-9-31(21(13)30-11-29-12)22-19(32)25(3,34)23(35-22)24(2,33)17-10-16(20(27)28)18(26)15-7-5-4-6-14(15)17/h8-11,19-20,22-23,32-34H,4-7H2,1-3H3/t19-,22+,23+,24+,25-/m0/s1
InChIKeySYGCOMRQZKTXHK-VFDWWEJVSA-N
XLogP3.61
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Related Compounds

Prmt5-IN-2
CID 122497021
Lly-283
CID 122669401
US10428104, Example 85
CID 122482704
US10428104, Example 112
CID 122497045
Adenosine-derived inhibitor, 16
CID 25260173
(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 168274283
(2R,3R,4S,5R)-2-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194502
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44626659
(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626661
5-(2-Naphthalenyl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784055
(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122482709
US10428104, Example 60
CID 122482730

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 159460436) is (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)c(F)c3c2CCCC3)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is SYGCOMRQZKTXHK-VFDWWEJVSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-12-13-8-9-31(21(13)30-11-29-12)22-19(32)25(3,34)23(35-22)24(2,33)17-10-16(20(27)28)18(26)15-7-5-4-6-14(15)17/h8-11,19-20,22-23,32-34H,4-7H2,1-3H3/t19-,22+,23+,24+,25-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 491.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 159460436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).