[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C18H20ClF2N4O7P — CID 150958868

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1N1CCC(F)(F)C1
InChIInChI=1S/C18H20ClF2N4O7P/c19-15-10(5-22)12(24-4-2-18(20,21)7-24)9-1-3-25(16(9)23-15)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1,3,11,13-14,17,26-27H,2,4,6-8H2,(H2,28,29,30)/t11-,13-,14-,17-/m1/s1
InChIKeyLLQWVFUVJYTFEW-LSCFUAHRSA-N
MW508.80 g/mol
LogP1.18
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 150958868) has the molecular formula C18H20ClF2N4O7P and a molecular weight of 508.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID150958868
Molecular FormulaC18H20ClF2N4O7P
Molecular Weight508.80 g/mol
Exact Mass508.07
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1N1CCC(F)(F)C1
InChIInChI=1S/C18H20ClF2N4O7P/c19-15-10(5-22)12(24-4-2-18(20,21)7-24)9-1-3-25(16(9)23-15)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1,3,11,13-14,17,26-27H,2,4,6-8H2,(H2,28,29,30)/t11-,13-,14-,17-/m1/s1
InChIKeyLLQWVFUVJYTFEW-LSCFUAHRSA-N
XLogP1.18
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.80
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 150958868) is [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1N1CCC(F)(F)C1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is LLQWVFUVJYTFEW-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H20ClF2N4O7P/c19-15-10(5-22)12(24-4-2-18(20,21)7-24)9-1-3-25(16(9)23-15)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1,3,11,13-14,17,26-27H,2,4,6-8H2,(H2,28,29,30)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 508.80 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 150958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).