(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol

C20H20ClF2N3O3 — CID 164730683

IUPAC(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(C(O)c2ccc(Cl)c(F)c2)C[C@@H](n2ccc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClF2N3O3/c1-20(17(28)9-2-3-11(21)12(22)6-9)7-14(16(27)18(20)29)26-5-4-10-15(26)13(23)8-25-19(10)24/h2-6,8,14,16-18,27-29H,7H2,1H3,(H2,24,25)/t14-,16+,17?,18+,20-/m1/s1
InChIKeyGOOIEQNNWPPNOR-BAWZPUNJSA-N
MW423.85 g/mol
LogP2.96
Rot. Bonds3

About (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol

(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol (PubChem CID 164730683) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol
PubChem CID164730683
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(C(O)c2ccc(Cl)c(F)c2)C[C@@H](n2ccc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClF2N3O3/c1-20(17(28)9-2-3-11(21)12(22)6-9)7-14(16(27)18(20)29)26-5-4-10-15(26)13(23)8-25-19(10)24/h2-6,8,14,16-18,27-29H,7H2,1H3,(H2,24,25)/t14-,16+,17?,18+,20-/m1/s1
InChIKeyGOOIEQNNWPPNOR-BAWZPUNJSA-N
XLogP2.96
TPSA104.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol (CID 164730683) is (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol is C[C@]1(C(O)c2ccc(Cl)c(F)c2)C[C@@H](n2ccc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol?
The InChIKey is GOOIEQNNWPPNOR-BAWZPUNJSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-20(17(28)9-2-3-11(21)12(22)6-9)7-14(16(27)18(20)29)26-5-4-10-15(26)13(23)8-25-19(10)24/h2-6,8,14,16-18,27-29H,7H2,1H3,(H2,24,25)/t14-,16+,17?,18+,20-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol?
(1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol has a molecular weight of 423.85 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-methylcyclopentane-1,2-diol is sourced from PubChem (CID 164730683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).