(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

C20H19F2N5O3 — CID 145143558

IUPAC(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)C[C@H]1O
InChIInChI=1S/C20H19F2N5O3/c1-10-12-4-5-26(18(12)24-8-23-10)19-15(28)7-16(30-19)17(29)11-2-3-13-14(6-11)27(9-25-13)20(21)22/h2-6,8-9,15-17,19-20,28-29H,7H2,1H3/t15-,16+,17-,19-/m1/s1
InChIKeyIVFSRGKBSNBWAS-SFNKJDCFSA-N
MW415.40 g/mol
LogP2.87
Rot. Bonds4

About (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (PubChem CID 145143558) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
PubChem CID145143558
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)C[C@H]1O
InChIInChI=1S/C20H19F2N5O3/c1-10-12-4-5-26(18(12)24-8-23-10)19-15(28)7-16(30-19)17(29)11-2-3-13-14(6-11)27(9-25-13)20(21)22/h2-6,8-9,15-17,19-20,28-29H,7H2,1H3/t15-,16+,17-,19-/m1/s1
InChIKeyIVFSRGKBSNBWAS-SFNKJDCFSA-N
XLogP2.87
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-iodo-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16202726
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
2-(2'-Indolylethyloxy)Adenosine
CID 16203431
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-fluoro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203539
Lly-283
CID 122669401
US10428104, Example 85
CID 122482704
Adenosine-derived inhibitor, 16
CID 25260173
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(4-(trifluoromethyl)phenylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44430203
(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482765
(2R,3R,4S,5R)-2-(4,5-Dimethylpyrrolo[2',3':4,5]pyrrolo[2,3-d]pyrimidin-8(5H)-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 134229912
2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine
CID 16203667

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (CID 145143558) is (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)C[C@H]1O.
What is the InChIKey of (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The InChIKey is IVFSRGKBSNBWAS-SFNKJDCFSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c1-10-12-4-5-26(18(12)24-8-23-10)19-15(28)7-16(30-19)17(29)11-2-3-13-14(6-11)27(9-25-13)20(21)22/h2-6,8-9,15-17,19-20,28-29H,7H2,1H3/t15-,16+,17-,19-/m1/s1.
What are the key properties of (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
(2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol has a molecular weight of 415.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is sourced from PubChem (CID 145143558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).