(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C21H20F2N4O4 — CID 122496790

IUPAC(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20F2N4O4/c1-10-4-6-24-19-12(10)5-7-26(19)20-17(30)16(29)18(31-20)15(28)11-2-3-13-14(8-11)27(9-25-13)21(22)23/h2-9,15-18,20-21,28-30H,1H3/t15-,16+,17-,18-,20-/m1/s1
InChIKeyKPOVPMUSYQDDEU-KWXDATOUSA-N
MW430.41 g/mol
LogP2.44
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 122496790) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
PubChem CID122496790
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20F2N4O4/c1-10-4-6-24-19-12(10)5-7-26(19)20-17(30)16(29)18(31-20)15(28)11-2-3-13-14(8-11)27(9-25-13)21(22)23/h2-9,15-18,20-21,28-30H,1H3/t15-,16+,17-,18-,20-/m1/s1
InChIKeyKPOVPMUSYQDDEU-KWXDATOUSA-N
XLogP2.44
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 122496790) is (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The InChIKey is KPOVPMUSYQDDEU-KWXDATOUSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-10-4-6-24-19-12(10)5-7-26(19)20-17(30)16(29)18(31-20)15(28)11-2-3-13-14(8-11)27(9-25-13)21(22)23/h2-9,15-18,20-21,28-30H,1H3/t15-,16+,17-,18-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 430.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).