2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H19F2N5O4 — CID 122496889

IUPAC2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2ccc3c(c2)ncn3C(F)F)C(O)C1O
InChIInChI=1S/C20H19F2N5O4/c1-9-11-4-5-26(18(11)24-7-23-9)19-16(30)15(29)17(31-19)14(28)10-2-3-13-12(6-10)25-8-27(13)20(21)22/h2-8,14-17,19-20,28-30H,1H3
InChIKeyDQMAAYMQZKAQJY-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.84
Rot. Bonds4

About 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496889) has the molecular formula C20H19F2N5O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496889
Molecular FormulaC20H19F2N5O4
Molecular Weight431.40 g/mol
Exact Mass431.14
IUPAC Name2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2ccc3c(c2)ncn3C(F)F)C(O)C1O
InChIInChI=1S/C20H19F2N5O4/c1-9-11-4-5-26(18(11)24-7-23-9)19-16(30)15(29)17(31-19)14(28)10-2-3-13-12(6-10)25-8-27(13)20(21)22/h2-8,14-17,19-20,28-30H,1H3
InChIKeyDQMAAYMQZKAQJY-UHFFFAOYSA-N
XLogP1.84
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496889) is 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2C1OC(C(O)c2ccc3c(c2)ncn3C(F)F)C(O)C1O.
What is the InChIKey of 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is DQMAAYMQZKAQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4/c1-9-11-4-5-26(18(11)24-7-23-9)19-16(30)15(29)17(31-19)14(28)10-2-3-13-12(6-10)25-8-27(13)20(21)22/h2-8,14-17,19-20,28-30H,1H3.
What are the key properties of 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 431.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).