(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C19H18FN5O4S — CID 162647437

IUPAC(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)cc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H18FN5O4S/c1-21-11-7-9(3-4-10-5-6-12(20)30-10)24-17-13(11)23-8-25(17)19-15(27)14(26)16(29-19)18(28)22-2/h5-8,14-16,19,26-27H,1-2H3,(H,21,24)(H,22,28)/t14-,15+,16-,19+/m0/s1
InChIKeyWXXFKKWTNMXWEC-CYJAXWMASA-N
MW431.45 g/mol
LogP0.44
Rot. Bonds3

About (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 162647437) has the molecular formula C19H18FN5O4S and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID162647437
Molecular FormulaC19H18FN5O4S
Molecular Weight431.45 g/mol
Exact Mass431.11
IUPAC Name(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)cc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H18FN5O4S/c1-21-11-7-9(3-4-10-5-6-12(20)30-10)24-17-13(11)23-8-25(17)19-15(27)14(26)16(29-19)18(28)22-2/h5-8,14-16,19,26-27H,1-2H3,(H,21,24)(H,22,28)/t14-,15+,16-,19+/m0/s1
InChIKeyWXXFKKWTNMXWEC-CYJAXWMASA-N
XLogP0.44
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 162676871
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
(3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 131974707
N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-1,2-thiazole-5-carboxamide
CID 131974679
N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide
CID 118198254
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide
CID 131974698
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 118198234
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide
CID 131974680
(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
CID 59649275

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 162647437) is (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)cc(C#Cc4ccc(F)s4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is WXXFKKWTNMXWEC-CYJAXWMASA-N. The full InChI is InChI=1S/C19H18FN5O4S/c1-21-11-7-9(3-4-10-5-6-12(20)30-10)24-17-13(11)23-8-25(17)19-15(27)14(26)16(29-19)18(28)22-2/h5-8,14-16,19,26-27H,1-2H3,(H,21,24)(H,22,28)/t14-,15+,16-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[5-[2-(5-fluorothiophen-2-yl)ethynyl]-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 162647437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).