(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C16H20ClFN4O3 — CID 162488766

IUPAC(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)cc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C16H20ClFN4O3/c17-12-5-10-9(15(21-12)20-8-3-1-2-4-8)6-19-22(10)16-13(18)14(24)11(7-23)25-16/h5-6,8,11,13-14,16,23-24H,1-4,7H2,(H,20,21)/t11-,13+,14-,16-/m1/s1
InChIKeyLIRNQKHRNBLVMB-UZMCECQYSA-N
MW370.81 g/mol
LogP2.03
Rot. Bonds4

About (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 162488766) has the molecular formula C16H20ClFN4O3 and a molecular weight of 370.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID162488766
Molecular FormulaC16H20ClFN4O3
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Name(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)cc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C16H20ClFN4O3/c17-12-5-10-9(15(21-12)20-8-3-1-2-4-8)6-19-22(10)16-13(18)14(24)11(7-23)25-16/h5-6,8,11,13-14,16,23-24H,1-4,7H2,(H,20,21)/t11-,13+,14-,16-/m1/s1
InChIKeyLIRNQKHRNBLVMB-UZMCECQYSA-N
XLogP2.03
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155742715
(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124046
[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571718
(2R,4S,5R)-2-[5-chloro-7-(cyclopentylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472616
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,4S,5R)-2-[5-chloro-7-(cyclobutylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472540
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 165176206
(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155228153
(2R,3R,4S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57308895
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 162488766) is (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)cc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LIRNQKHRNBLVMB-UZMCECQYSA-N. The full InChI is InChI=1S/C16H20ClFN4O3/c17-12-5-10-9(15(21-12)20-8-3-1-2-4-8)6-19-22(10)16-13(18)14(24)11(7-23)25-16/h5-6,8,11,13-14,16,23-24H,1-4,7H2,(H,20,21)/t11-,13+,14-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 370.81 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 162488766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).