[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate

C21H21ClFN7O3 — CID 164717905

IUPAC[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate
SMILESC[C@H]1COC[C@@H]1OC(=O)Nc1cn2cc(-c3c(Cl)c(F)c(N(C)C)c4[nH]ncc34)ncc2n1
InChIInChI=1S/C21H21ClFN7O3/c1-10-8-32-9-13(10)33-21(31)27-14-7-30-6-12(24-5-15(30)26-14)16-11-4-25-28-19(11)20(29(2)3)18(23)17(16)22/h4-7,10,13H,8-9H2,1-3H3,(H,25,28)(H,27,31)/t10-,13-/m0/s1
InChIKeyZYNDAUVKPXUSIQ-GWCFXTLKSA-N
MW473.90 g/mol
LogP3.71
Rot. Bonds4

About [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate

[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate (PubChem CID 164717905) has the molecular formula C21H21ClFN7O3 and a molecular weight of 473.90 g/mol. Its IUPAC name is [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate
PubChem CID164717905
Molecular FormulaC21H21ClFN7O3
Molecular Weight473.90 g/mol
Exact Mass473.14
IUPAC Name[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate
SMILESC[C@H]1COC[C@@H]1OC(=O)Nc1cn2cc(-c3c(Cl)c(F)c(N(C)C)c4[nH]ncc34)ncc2n1
InChIInChI=1S/C21H21ClFN7O3/c1-10-8-32-9-13(10)33-21(31)27-14-7-30-6-12(24-5-15(30)26-14)16-11-4-25-28-19(11)20(29(2)3)18(23)17(16)22/h4-7,10,13H,8-9H2,1-3H3,(H,25,28)(H,27,31)/t10-,13-/m0/s1
InChIKeyZYNDAUVKPXUSIQ-GWCFXTLKSA-N
XLogP3.71
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate?
The IUPAC name of [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate (CID 164717905) is [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate.
What is the SMILES notation for [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate?
The canonical SMILES for [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate is C[C@H]1COC[C@@H]1OC(=O)Nc1cn2cc(-c3c(Cl)c(F)c(N(C)C)c4[nH]ncc34)ncc2n1.
What is the InChIKey of [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate?
The InChIKey is ZYNDAUVKPXUSIQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C21H21ClFN7O3/c1-10-8-32-9-13(10)33-21(31)27-14-7-30-6-12(24-5-15(30)26-14)16-11-4-25-28-19(11)20(29(2)3)18(23)17(16)22/h4-7,10,13H,8-9H2,1-3H3,(H,25,28)(H,27,31)/t10-,13-/m0/s1.
What are the key properties of [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate?
[(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate has a molecular weight of 473.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-methyloxolan-3-yl] N-[6-[5-chloro-7-(dimethylamino)-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamate is sourced from PubChem (CID 164717905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).